3-[[2-(phenylmethyl)-3-sulfanyl-butanoyl]amino]benzoic acid

Systemtic Name: 3-[[2-(phenylmethyl)-3-sulfanyl-butanoyl]amino]benzoic acid Openeye Name: 3-[(2-benzyl-3-sulfanyl-butanoyl)amino]benzoic acid CAS Name: 3-[[3-mercapto-1-oxo-2-(phenylmethyl)butyl]amino]benzoic acid IUPAC Name: 3-[(2-benzyl-3-sulfanylbutanoyl)amino]benzoic acid Traditional Name: 3-[(2-benzyl-3-mercapto-butanoyl)amino]benzoic acid Formula: C18H19NO3S MolecularWeight: 329.41336

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(CC1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)C(=O)O)S

Isomeric SMILES

CC(C(CC1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)C(=O)O)S

InChI

InChI=1S/C18H19NO3S/c1-12(23)16(10-13-6-3-2-4-7-13)17(20)19-15-9-5-8-14(11-15)18(21)22/h2-9,11-12,16,23H,10H2,1H3,(H,19,20)(H,21,22)