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

Systemtic Name: 2-methyl-3-[[2-(pentanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid Openeye Name: 3-[(2-benzyl-3-pentanoylsulfanyl-propanoyl)amino]-2-methyl-benzoic acid CAS Name: 2-methyl-3-[[1-oxo-2-[(1-oxopentylthio)methyl]-3-phenylpropyl]amino]benzoic acid IUPAC Name: 3-[(2-benzyl-3-pentanoylsulfanylpropanoyl)amino]-2-methylbenzoic acid Traditional Name: 3-[[2-benzyl-3-(valerylthio)propanoyl]amino]-2-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(=C2C)C(=O)O

Isomeric SMILES

CCCCC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=CC=CC(=C2C)C(=O)O

InChI

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