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

Systemtic Name: 2-methyl-3-[[2-(3-methylbutanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid Openeye Name: 3-[[2-benzyl-3-(3-methylbutanoylsulfanyl)propanoyl]amino]-2-methyl-benzoic acid CAS Name: 2-methyl-3-[[2-[[(3-methyl-1-oxobutyl)thio]methyl]-1-oxo-3-phenylpropyl]amino]benzoic acid IUPAC Name: 3-[[2-benzyl-3-(3-methylbutanoylsulfanyl)propanoyl]amino]-2-methylbenzoic acid Traditional Name: 3-[[2-benzyl-3-(isovalerylthio)propanoyl]amino]-2-methyl-benzoic acid Formula: C23H27NO4S MolecularWeight: 413.52978

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27NO4S/c1-15(2)12-21(25)29-14-18(13-17-8-5-4-6-9-17)22(26)24-20-11-7-10-19(16(20)3)23(27)28/h4-11,15,18H,12-14H2,1-3H3,(H,24,26)(H,27,28)