AG005KWF

69-53-4 | (2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

AG005KWF

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CAS Number	69-53-4
Catalog Number	AG005KWF(AGN-PC-0TW1ZI)
Chemical Name	(2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name	(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI	InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
InChI Key	AVKUERGKIZMTKX-NJBDSQKTSA-N
MDL Number	MFCD00072036
Molecular Formula	C16H19N3O4S
Molecular Weight	349.4048
SMILES	N[C@@H](C(=O)N[C@H]1[C@H]2SC([C@@H](N2C1=O)C(=O)O)(C)C)C1=CC=CC=C1
UNII	7C782967RD
Synonyms	Amcill, Aminobenzyl Penicillin, Aminobenzylpenicillin, Ampicillin, Ampicillin Sodium, Ampicillin Trihydrate, Antibiotic KS R1, Antibiotic KS-R1, KS-R1, Antibiotic, Omnipen, Penicillin, Aminobenzyl, Pentrexyl, Polycillin, Sodium, Ampicillin, Trihydrate, Ampicillin, Ukapen, ampicillin, 69-53-4, Ampicillin acid, Aminobenzylpenicillin, Amcill, Ampicilline, Polycillin, Principen, Omnipen, Ampicillinum, Ampicilina, Penbritin, Pentrexyl, Synpenin, Tokiocillin, Totacillin, Novo-ampicillin, D-Ampicillin, D-(-)-Ampicillin, Adobacillin, Amblosin, Ampichel, Ampifarm, Ampipenin, Ampiscel, Amplacilina, Amplipenyl, Amplisom, Amplital, Austrapen, Bonapicillin, Britacil, Campicillin, Copharcilin, Delcillin, Divercillin, Doktacillin, Duphacillin, Grampenil, Guicitrina, Lifeampil, Norobrittin, Orbicilina, Penbristol, Penbrock, Penicline, Pentrexl, Princillin, Racenacillin, Rosampline, Roscillin, Semicillin, Servicillin, Sumipanto, Texcillin, Totalciclina, Trifacilina, Ultrabion, Ultrabron, Viccillin, Acillin, Amfipen, Ampicil, Ampicin, Ampikel, Ampimed, Ampisyn, Ampivax, Ampivet, Amplin, Binotal, Deripen, Morepen, Nuvapen, Penimic, Pensyn, Pentrex, Ponecil, Tolomol, Totapen, Vampen, Wypicil, Alpen, Cimex, Supen, Ampicillin anhydrate, Ampicillin A, Ampicillin Anhydrous, Pfizerpen A, Amipenix S, Ampi-bol, SK-Ampicillin, Amfipen V, Pen Ampil, QIDamp, Ampi-Tab, D-Cillin, Olin Kid, Ro-Ampen, Ampi-Co, anhydrous ampicillin, Penbritin syrup, Pen A, Semicillin R, Viccillin S, Ampy-Penyl, Ampicillina [DCIT], Penbritin paediatric, Ampicillina, Bayer 5427, Ukapen, AMPICILLIN TRIHYDRATE, D-(-)-alpha-Aminobenzylpenicillin, ABPC, Ampicilina [INN-Spanish], Ampicilline [INN-French], Ampicillinum [INN-Latin], Pfizerpen-A, D-(-)-alpha-Aminopenicillin, AB-PC, AMPICILLIN SODIUM, Guicitrine, Ampen, Polycillin-N, Totacillin-N, Penbritin-S, AB-PC Sol, Ampicillin Base, AY-6108, Omnipen-N, BRL 1341, D-(-)-6-(alpha-Aminophenylacetamido)penicillanic acid, P-50, Polyflex (Veterinary), HI 63, Ampicillin [USAN:BAN:INN:JAN], BRL-1341, 6-(D(-)-alpha-Aminophenylacetamido)penicillanic acid, KS-R1, NSC 528986, NSC-528986, BA 7305, WY-5103, Ampicillin, anhydrous, Principen '125', Principen '250', Principen '500', 6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, P 50, SQ 17382, UNII-7C782967RD, C16H19N3O4S, CHEBI:28971, Penicillin, (aminophenylmethyl)-, HSDB 3009, Ampicillin [USAN:INN:BAN:JAN], EINECS 200-709-7, MFCD00005175, Alpha-Aminobenzylpenicillin, AY 6108, MLS000028405, Ampipenin, nt3, AVKUERGKIZMTKX-NJBDSQKTSA-N, OMNIPEN (AMPICILLIN), Pen A Oral, vidopen, AMPI, 7C782967RD, (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-, SMR000058352, DSSTox_CID_2602, DSSTox_RID_76654, DSSTox_GSID_22602, (2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID, ampicillanyl, Penicillin, Aminobenzyl, CAS-69-53-4, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, D-(-)-, Omnipen (TN), Totacillin (sodium), AMPICILLIN/AMPICILLIN TRIHYDRATE, Ampicillin (USP/INN), 69-52-3, Vidocillin, Marcillin, Pentritin, NSC528986, D-(-)-.alpha.-Aminobenzylpenicillin, Ampicillin,(S), NCGC00018160-02, (2s,5r,6r)-6-((r)-2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, (2S,5R,6R)-6-[(R)-2-Amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, (2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, Ampicillin [USAN:USP:INN:BAN:JAN], Ampicillin (anhydrous), Spectrum_000050, 1h8s, AY 6108, D-a-Aminobenzylpenicillin, Opera_ID_1630, Prestwick0_000114, Prestwick1_000114, Prestwick2_000114, Prestwick3_000114, Spectrum2_000769, Spectrum3_000301, Spectrum4_000149, Spectrum5_000814, CHEMBL174, Epitope ID:115008, Epitope ID:116057, EC 200-709-7, SCHEMBL3526, Sultamicillin EP Impurity C, BSPBio_000128, BSPBio_001862, KBioGR_000598, KBioSS_000430, Anhydrous ampicillin (JP17), MLS001074168, BIDD:GT0184, DivK1c_000466, SPBio_000818, SPBio_002067, Ampicillin, analytical standard, AC1L1M46, BPBio1_000142, DTXSID4022602, CHEBI:53713, CTK2F3032, KBio1_000466, KBio2_000430, KBio2_002998, KBio2_005566, KBio3_001362, NINDS_000466, HMS2090I11, HMS2233H23, Ampicillin acid; Principen; Amcill, AMPICILLIN (SEE ALSO AMPICILLIN TRIHYDRATE 7177-48-2), HY-B0522, ZINC3830218, Tox21_113049, Tox21_301416, BDBM50350465, SBB063111, AKOS015888156, Tox21_113049_1, AC-8805, API0001474, CS-2741, DB00415, LS-1586, VA10275, 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid, IDI1_000466, SMP1_000211, NCGC00023282-05, NCGC00023282-06, NCGC00178944-03, NCGC00248937-01, NCGC00255127-01, CC-24106, CPD000058352, SAM002564243, ST077148, SBI-0051283.P003, 6-(a-Aminophenylacetamido)penicillanic acid, LS-169948, FT-0602848, C06574, D00204, AMPICILLIN ANHYDROUS, PHARMACEUTICAL GRADE, C-20591, 6-D(-)-alpha-Aminophenylacetamido-penicillanic acid, BRD-K68432770-001-08-0, Ampicillin, anhydrous, 96.0-100.5% (anhydrous basis), Ampicillin, United States Pharmacopeia (USP) Reference Standard, Anhydrous ampicillin, British Pharmacopoeia (BP) Reference Standard, Ampicillin, anhydrous, European Pharmacopoeia (EP) Reference Standard, (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate,(2S,5R,6R)-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, 6-((2R)-2-amino-2-phenylacetylamino)(2S,5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-aza bicyclo[3.2.0]heptane-2-carboxylic acid, 6-((2R)-2-amino-2-phenylacetylamino)(2S,5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-aza bicyclo[3.2.0]heptane-2-carboxylic acid, oxamethane, oxamethane, oxamethane, 6-[(Aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 9CI, AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)-ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID, Geocillin, Domicillin, Probampacin, Spectrobid, Citteral, Magnapen, Penialmen, ampicillin-, Binotal sodium, Sodium binotal, Mixture Name, Principen/N, Polycillin-PRB, Sodium ampicillin, Amcill-S, Ampicillin hydrate, Ampicillin natrium, Alpen-N, Sodium, Ampicillin, Ambidrin (TN), Antibiotic KS R1, Antibiotic KS-R1, Principen 125, Principen 250, Principen 500, AB-PCSol, KS-R1, Antibiotic, Aminobenzyl Penicillin, Sodium P-50, Ampicillin sodium salt, Trihydrate, Ampicillin, PEN A/N, D0YA9Z, UNII-JFN36L5S8K, Anhydrous ampicillin (JP15), C16H19N3O4S.Na, Ampicillin sodium [USAN:JAN], Ampicillin, 98% - 1G 1g, CID6249, DRG-0074, Ampicillin sodium [USAN:USP:JAN], C16-H19-N3-O4-S.Na, EINECS 200-708-1, C16-H19-N3-O4-S, CS-O-14440, Sodium D-(-)-alpha-aminobenzylpenicillin, A2092, D(-)-alpha-Aminobenzylpenicillin sodium salt, D000667, 6-[D(-)alpha-aminophenylacetamido]penicillanic acid, AMP, AP, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl, 7177-48-2, (2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta(S*)))-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, [2S-[2.alpha.,5.alpha.,6.beta.(S*)]]-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, [2S-[2alpha,5alpha,6beta(S*)]]-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, monosodium salt, [2S-[2alpha,5alpha,6beta(S*)]]-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, monosodium salt,[2S-[2.alpha.,5.alpha.,6.beta.(S*)]]-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, (2S,5R,6R)-, 800-79-3, AIC, APA, BRL, Monosodium (2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate, natrium-[2S-[2alpha,5alpha,6beta(S*)]]-6-(aminophenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat, Sodium [2S-[2alpha,5alpha,6beta(S*)]]-6-(aminophenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate,

Complexity	562
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	349.11g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	349.405g/mol
Monoisotopic Mass	349.11g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	138A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H315-H317-H319-H334-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P284-P304+P340-P333+P313-P342+P311
UN Code	UN 2811

Certificate of Analysis

Lot Number