2-[2-methyl-7-oxidanylidene-1-[(3-phenyl-2-sulfanyl-propanoyl)amino]-1,2-diazepin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[2-methyl-7-oxidanylidene-1-[(3-phenyl-2-sulfanyl-propanoyl)amino]-1,2-diazepin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[2-methyl-7-oxo-1-[(3-phenyl-2-sulfanyl-propanoyl)amino]diazepin-1-ium-1-yl]acetic acid CAS Name: 2-[1-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-2-methyl-7-oxo-1-diazepin-1-iumyl]acetic acid IUPAC Name: 2-[2-methyl-7-oxo-1-[(3-phenyl-2-sulfanylpropanoyl)amino]diazepin-1-ium-1-yl]acetic acid Traditional Name: 2-[7-keto-1-[(2-mercapto-3-phenyl-propanoyl)amino]-2-methyl-diazepin-1-ium-1-yl]acetic acid Formula: C17H20N3O4S+ MolecularWeight: 362.4234

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC=CC(=O)[N+]1(CC(=O)O)NC(=O)C(CC2=CC=CC=C2)S

Isomeric SMILES

CN1C=CC=CC(=O)[N+]1(CC(=O)O)NC(=O)C(CC2=CC=CC=C2)S

InChI

InChI=1S/C17H19N3O4S/c1-19-10-6-5-9-15(21)20(19,12-16(22)23)18-17(24)14(25)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H2-,18,22,23,24,25)/p+1