2-[5-oxidanylidene-4-[(3-phenyl-2-sulfanyl-propanoyl)amino]-3,4-dihydro-2H-azepin-1-yl]ethanoic acid

Systemtic Name: 2-[5-oxidanylidene-4-[(3-phenyl-2-sulfanyl-propanoyl)amino]-3,4-dihydro-2H-azepin-1-yl]ethanoic acid Openeye Name: 2-[5-oxo-4-[(3-phenyl-2-sulfanyl-propanoyl)amino]-3,4-dihydro-2H-azepin-1-yl]acetic acid CAS Name: 2-[4-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-5-oxo-3,4-dihydro-2H-azepin-1-yl]acetic acid IUPAC Name: 2-[5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4-dihydro-2H-azepin-1-yl]acetic acid Traditional Name: 2-[5-keto-4-[(2-mercapto-3-phenyl-propanoyl)amino]-3,4-dihydro-2H-azepin-1-yl]acetic acid Formula: C17H20N2O4S MolecularWeight: 348.4167

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C=CC(=O)C1NC(=O)C(CC2=CC=CC=C2)S)CC(=O)O

Isomeric SMILES

C1CN(C=CC(=O)C1NC(=O)C(CC2=CC=CC=C2)S)CC(=O)O

InChI

InChI=1S/C17H20N2O4S/c20-14-7-9-19(11-16(21)22)8-6-13(14)18-17(23)15(24)10-12-4-2-1-3-5-12/h1-5,7,9,13,15,24H,6,8,10-11H2,(H,18,23)(H,21,22)