3-methyl-4-[2-(phenylmethylsulfanyl)propanoylamino]benzoic acid

Systemtic Name: 3-methyl-4-[2-(phenylmethylsulfanyl)propanoylamino]benzoic acid Openeye Name: 4-(2-benzylsulfanylpropanoylamino)-3-methyl-benzoic acid CAS Name: 3-methyl-4-[[1-oxo-2-(phenylmethylthio)propyl]amino]benzoic acid IUPAC Name: 4-(2-benzylsulfanylpropanoylamino)-3-methylbenzoic acid Traditional Name: 4-[2-(benzylthio)propanoylamino]-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(C)SCC2=CC=CC=C2

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)C(C)SCC2=CC=CC=C2

InChI

InChI=1S/C18H19NO3S/c1-12-10-15(18(21)22)8-9-16(12)19-17(20)13(2)23-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)(H,21,22)