2-methyl-3-[[2-(2-methylpropanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid

Systemtic Name: 2-methyl-3-[[2-(2-methylpropanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid Openeye Name: 3-[[2-benzyl-3-(2-methylpropanoylsulfanyl)propanoyl]amino]-2-methyl-benzoic acid CAS Name: 2-methyl-3-[[2-[[(2-methyl-1-oxopropyl)thio]methyl]-1-oxo-3-phenylpropyl]amino]benzoic acid IUPAC Name: 3-[[2-benzyl-3-(2-methylpropanoylsulfanyl)propanoyl]amino]-2-methylbenzoic acid Traditional Name: 3-[[2-benzyl-3-(isobutyrylthio)propanoyl]amino]-2-methyl-benzoic acid Formula: C22H25NO4S MolecularWeight: 399.5032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1NC(=O)C(CC2=CC=CC=C2)CSC(=O)C(C)C)C(=O)O

Isomeric SMILES

CC1=C(C=CC=C1NC(=O)C(CC2=CC=CC=C2)CSC(=O)C(C)C)C(=O)O

InChI

InChI=1S/C22H25NO4S/c1-14(2)22(27)28-13-17(12-16-8-5-4-6-9-16)20(24)23-19-11-7-10-18(15(19)3)21(25)26/h4-11,14,17H,12-13H2,1-3H3,(H,23,24)(H,25,26)