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

Systemtic Name: 4-methyl-3-[2-(phenylmethylsulfanyl)propanoylamino]benzoic acid Openeye Name: 3-(2-benzylsulfanylpropanoylamino)-4-methyl-benzoic acid CAS Name: 4-methyl-3-[[1-oxo-2-(phenylmethylthio)propyl]amino]benzoic acid IUPAC Name: 3-(2-benzylsulfanylpropanoylamino)-4-methylbenzoic acid Traditional Name: 3-[2-(benzylthio)propanoylamino]-4-methyl-benzoic acid Formula: C18H19NO3S MolecularWeight: 329.41336

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19NO3S/c1-12-8-9-15(18(21)22)10-16(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)