AG001JME

144494-65-5 | L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-

AG001JME

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CAS Number	144494-65-5
Catalog Number	AG001JME(AGN-PC-0O2WCI)
Chemical Name	L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-
IUPAC Name	(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
InChI	InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
InChI Key	COKMIXFXJJXBQG-NRFANRHFSA-N
MDL Number	MFCD05237246
Molecular Formula	C22H36N2O5S
Molecular Weight	440.5966
SMILES	O=C(O)[C@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)NS(=O)(CCCC)=O
UNII	GGX234SI5H
Synonyms	Aggrastat, Agrastat, L 700,462, L 700462, L-700,462, L-700462, L700,462, MK 383, MK-383, N-(butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine, tirofiban, tirofiban hydrochloride, tirofiban hydrochloride monohydrate, tirofiban, 144494-65-5, Aggrastat, MK-383, Tirofiban [INN:BAN], Tirofiban [BAN:INN], UNII-GGX234SI5H, N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine, C22H36N2O5S, HSDB 7323, N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE, L-700462, GGX234SI5H, L-700,462, (2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid, N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine, CHEBI:9605, AGG, (2S)-2-(BUTYLSULFONYLAMINO)-3-[4-[4-(4-PIPERIDYL)BUTOXY]PHENYL]PROPANOIC ACID, tirofibanum, L-Tyrosine, N-(butylsulfonyl)-O-(4-(4-piperidinyl)butyl)-, (S)-2-(butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid, Tirofiban (INN), Agrastat (TN), AC1Q6VFB, CHEMBL916, AC1L1U7O, SCHEMBL3685, BIDD:GT0363, GTPL6586, DTXSID20162730, n-(butylsulfonyl)-o-[4-(piperidin-4-yl)butyl]-l-tyrosine, COKMIXFXJJXBQG-NRFANRHFSA-N, MK383, BCP06642, EBD44261, KS-00000H6G, Tirofiban, >=98.5% (HPLC), ZINC3806104, BDBM50004058, HY-17369B, MFCD05237246, s3085, tirofiban hydrochloride (monohydrate), AKOS015894972, API0005653, CS-2829, DB00775, RL01804, NCGC00263584-02, AN-31474, AS-35267, SC-96683, L700462;MK383, AB1009554, AX8154227, LS-173214, FT-0773940, C07965, D08607, 140430-EP2277565A2, 140430-EP2277566A2, 140430-EP2277567A1, 140430-EP2277568A2, 140430-EP2277569A2, 140430-EP2277570A2, 140430-EP2292280A1, 494T655, L700462, J-524973, BRD-K37872686-311-01-6, N-(n-butanesulfonyl)-O-(4-(4-piperidinyl)-butyl)-(s)-tyrosine, (2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid, (2S)-2-(Butylsulfonylamino)-3-{4-[4-(4-piperidyl)butoxy}phenyl propanoic acid, (2S)-2-(Butylsulfonylamino)-3-{4-[4-(4-piperidyl)butoxy}phenyl propanoic acid, N-(Butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-L-tyrosine, aggrestat, null, Tirofiban HCl, Agrastat, Aggrastat (TN), Tirofiban[BAN:INN], D0BN9X, TIROFIBAN HYDROCHLORIDE, Tirofiban hydrochloride monohydrate, CID60947, C22-H36-N2-O5-S, MK 383, 2789B, B2052, L 700462, L-tirosina, n-(butilsulfonil)-o-[4-(4-piperidinil)butil]-, N-(butylsulfonyl)-4-[4-(4-piperidyl)butoxy]-L-phenylalanine,

Complexity	579
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	440.234g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	440.599g/mol
Monoisotopic Mass	440.234g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	113A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

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