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

Systemtic Name: 3-methyl-5-[[2-(pentanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid Openeye Name: 3-[(2-benzyl-3-pentanoylsulfanyl-propanoyl)amino]-5-methyl-benzoic acid CAS Name: 3-methyl-5-[[1-oxo-2-[(1-oxopentylthio)methyl]-3-phenylpropyl]amino]benzoic acid IUPAC Name: 3-[(2-benzyl-3-pentanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid Traditional Name: 3-[[2-benzyl-3-(valerylthio)propanoyl]amino]-5-methyl-benzoic acid Formula: C23H27NO4S MolecularWeight: 413.52978

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=CC(=CC(=C2)C)C(=O)O

Isomeric SMILES

CCCCC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=CC(=CC(=C2)C)C(=O)O

InChI

InChI=1S/C23H27NO4S/c1-3-4-10-21(25)29-15-19(13-17-8-6-5-7-9-17)22(26)24-20-12-16(2)11-18(14-20)23(27)28/h5-9,11-12,14,19H,3-4,10,13,15H2,1-2H3,(H,24,26)(H,27,28)