3-methyl-4-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzoic acid

Systemtic Name: 3-methyl-4-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzoic acid Openeye Name: 4-[(2-benzyl-3-sulfanyl-propanoyl)amino]-3-methyl-benzoic acid CAS Name: 4-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-3-methylbenzoic acid IUPAC Name: 4-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-methylbenzoic acid Traditional Name: 4-[(2-benzyl-3-mercapto-propanoyl)amino]-3-methyl-benzoic acid Formula: C18H19NO3S MolecularWeight: 329.41336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)CS

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)CS

InChI

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