3-methyl-5-[[2-(3-methylbutanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid

Systemtic Name: 3-methyl-5-[[2-(3-methylbutanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid Openeye Name: 3-[[2-benzyl-3-(3-methylbutanoylsulfanyl)propanoyl]amino]-5-methyl-benzoic acid CAS Name: 3-methyl-5-[[2-[[(3-methyl-1-oxobutyl)thio]methyl]-1-oxo-3-phenylpropyl]amino]benzoic acid IUPAC Name: 3-[[2-benzyl-3-(3-methylbutanoylsulfanyl)propanoyl]amino]-5-methylbenzoic acid Traditional Name: 3-[[2-benzyl-3-(isovalerylthio)propanoyl]amino]-5-methyl-benzoic acid Formula: C23H27NO4S MolecularWeight: 413.52978

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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