AG00C4SZ

254750-02-2 | (S)-3-((S)-2-(2-(2-tert-butylphenylamino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

AG00C4SZ

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CAS Number	254750-02-2
Catalog Number	AG00C4SZ(AGN-PC-0R18Z4)
Chemical Name	(S)-3-((S)-2-(2-(2-tert-butylphenylamino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
IUPAC Name	(3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
InChI	InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
InChI Key	SCVHJVCATBPIHN-SJCJKPOMSA-N
MDL Number	MFCD11840420
Molecular Formula	C26H27F4N3O7
Molecular Weight	569.5021
SMILES	O=C(O)C[C@H](NC([C@@H](NC(C(NC1=CC=CC=C1C(C)(C)C)=O)=O)C)=O)C(COC2=C(F)C(F)=CC(F)=C2F)=O
UNII	P0GMS9N47Q
Synonyms	3-(2-(2-tert-butylphenylaminooxalyl)aminopropionylamino)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid, emricasan, IDN 6556, IDN-6556, IDN6556, PF 03491390, PF-03491390, PF03491390, Emricasan, 254750-02-2, IDN-6556, PF-03491390, UNII-P0GMS9N47Q, (S)-3-((S)-2-(2-(2-TERT-BUTYLPHENYLAMINO)-2-OXOACETAMIDO)PROPANAMIDO)-4-OXO-5-(2,3,5,6-TETRAFLUOROPHENOXY)PENTANOIC ACID, PF 03491390, P0GMS9N47Q, (S)-3-((S)-2-(2-((2-(tert-Butyl)phenyl)amino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid, Emricasan [USAN:INN], Emricasan (USAN/INN), CHEMBL197672, GTPL6508, SCHEMBL3288801, DTXSID10180160, C26H27F4N3O7, BCP07463, EX-A1659, IDN 6556, 2073AB, s7775, ZINC14191207, AKOS016009462, API0006037, CS-0599, DB05408, emricasan-idn-6556-pf-03491390, NCGC00346477-01, HY-10396, AX8210775, FT-0771149, PF03491390, J3.566.323A, A11394, D10004, Emricasan (IDN-6556, PF-03491390), (3S)-3-(N2-((2-Tert-butylphenyl)oxamoyl)-L-alaninamido)-4-oxo-5-(2,3,5,6- tetrafluorophenoxy)pentanoic acid, (3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxo-acetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid, (3S)-3-[[(2S)-2-[[2-[(2-tert-butylphenyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid, L-Alaninamide, N-(2-(1,1-dimethylethyl)phenyl)-2-oxoglycyl-N-((1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-, Emricasan [USAN], D04NAQ, CB11553, CID 9829502, CID12000240, B4618,

Complexity	934
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	569.179g/mol
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	569.51g/mol
Monoisotopic Mass	569.179g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	151A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number