(2R)-3-phenyl-2-[[2-(1H-pyrrol-3-ylcarbonylamino)-4-sulfanyl-butanoyl]amino]propanoic acid

Systemtic Name: (2R)-3-phenyl-2-[[2-(1H-pyrrol-3-ylcarbonylamino)-4-sulfanyl-butanoyl]amino]propanoic acid Openeye Name: (2R)-3-phenyl-2-[[2-(1H-pyrrole-3-carbonylamino)-4-sulfanyl-butanoyl]amino]propanoic acid CAS Name: (2R)-2-[[4-mercapto-1-oxo-2-[[oxo(1H-pyrrol-3-yl)methyl]amino]butyl]amino]-3-phenylpropanoic acid IUPAC Name: (2R)-3-phenyl-2-[[2-(1H-pyrrole-3-carbonylamino)-4-sulfanylbutanoyl]amino]propanoic acid Traditional Name: (2R)-2-[[4-mercapto-2-(1H-pyrrole-3-carbonylamino)butanoyl]amino]-3-phenyl-propionic acid Formula: C18H21N3O4S MolecularWeight: 375.44204

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CCS)NC(=O)C2=CNC=C2

Isomeric SMILES

C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C(CCS)NC(=O)C2=CNC=C2

InChI

InChI=1S/C18H21N3O4S/c22-16(13-6-8-19-11-13)20-14(7-9-26)17(23)21-15(18(24)25)10-12-4-2-1-3-5-12/h1-6,8,11,14-15,19,26H,7,9-10H2,(H,20,22)(H,21,23)(H,24,25)/t14?,15-/m1/s1