2-[(3-nitro-4-oxidanyl-phenyl)-[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]ethanoic acid

Systemtic Name: 2-[(3-nitro-4-oxidanyl-phenyl)-[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]ethanoic acid Openeye Name: 2-(N-(2-benzyl-3-sulfanyl-propanoyl)-4-hydroxy-3-nitro-anilino)acetic acid CAS Name: 2-(4-hydroxy-N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-3-nitroanilino)acetic acid IUPAC Name: 2-(N-(2-benzyl-3-sulfanylpropanoyl)-4-hydroxy-3-nitroanilino)acetic acid Traditional Name: 2-(N-(2-benzyl-3-mercapto-propanoyl)-4-hydroxy-3-nitro-anilino)acetic acid Formula: C18H18N2O6S MolecularWeight: 390.41032

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CS)C(=O)N(CC(=O)O)C2=CC(=C(C=C2)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CC(CS)C(=O)N(CC(=O)O)C2=CC(=C(C=C2)O)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O6S/c21-16-7-6-14(9-15(16)20(25)26)19(10-17(22)23)18(24)13(11-27)8-12-4-2-1-3-5-12/h1-7,9,13,21,27H,8,10-11H2,(H,22,23)