Firategrast
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
Molecular Identity
Firategrast
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
PubChem CID: 9935681
2D Structure
Properties
C27H27F2NO6
Molecular Formula
499.50
Molecular Weight
g/mol
499.1806
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
94.1
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
680
Complexity
SMILES
Canonical SMILES
SMILES: CCOCC1=CC(=C(C(=C1)OC)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=CC=C3F)F)OCIsomeric SMILES
SMILES: CCOCC1=CC(=C(C(=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3F)F)OCSynonyms(20)
Firategrast402567-16-2SB-683699OJY3SK9H5FSB683699DTXSID00433031(1,1'-Biphenyl)-4-propanoic acid, alpha-((2,6-difluorobenzoyl)amino)-4'(ethoxymethyl)-2',6'-dimethoxy-,(alphaS)-firategrastumRefChem:140472DTXCID90383859(2S)-2-((2,6-DIFLUOROBENZOYL)AMINO)-3-(4'-(ETHOXYMETHYL)-2',6'-DIMETHOXYBIPHENYL-4-YL)PROPANOIC ACID(2S)-2-((2,6-difluorophenyl)formamido)-3-(4'-(ethoxymethyl)-2',6'-dimethoxy-(1,1'-biphenyl)-4-yl)propanoic acidFirategrast (USAN)Firategrast [USAN](2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
Data from PubChem (NCBI)
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