2-[2-oxidanylidene-3-[(3-phenyl-2-sulfanyl-propanoyl)amino]-5H-1-benzazepin-1-yl]ethanoic acid

Systemtic Name: 2-[2-oxidanylidene-3-[(3-phenyl-2-sulfanyl-propanoyl)amino]-5H-1-benzazepin-1-yl]ethanoic acid Openeye Name: 2-[2-oxo-3-[(3-phenyl-2-sulfanyl-propanoyl)amino]-5H-1-benzazepin-1-yl]acetic acid CAS Name: 2-[3-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-2-oxo-5H-1-benzazepin-1-yl]acetic acid IUPAC Name: 2-[2-oxo-3-[(3-phenyl-2-sulfanylpropanoyl)amino]-5H-1-benzazepin-1-yl]acetic acid Traditional Name: 2-[2-keto-3-[(2-mercapto-3-phenyl-propanoyl)amino]-5H-1-benzazepin-1-yl]acetic acid Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(C(=O)N(C2=CC=CC=C21)CC(=O)O)NC(=O)C(CC3=CC=CC=C3)S

Isomeric SMILES

C1C=C(C(=O)N(C2=CC=CC=C21)CC(=O)O)NC(=O)C(CC3=CC=CC=C3)S

InChI

InChI=1S/C21H20N2O4S/c24-19(25)13-23-17-9-5-4-8-15(17)10-11-16(21(23)27)22-20(26)18(28)12-14-6-2-1-3-7-14/h1-9,11,18,28H,10,12-13H2,(H,22,26)(H,24,25)