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

Systemtic Name: 3-[(3-decanoylsulfanyl-2-methyl-2-phenyl-propanoyl)amino]-2-methyl-benzoic acid Openeye Name: 3-[(3-decanoylsulfanyl-2-methyl-2-phenyl-propanoyl)amino]-2-methyl-benzoic acid CAS Name: 2-methyl-3-[[2-methyl-1-oxo-3-(1-oxodecylthio)-2-phenylpropyl]amino]benzoic acid IUPAC Name: 3-[(3-decanoylsulfanyl-2-methyl-2-phenylpropanoyl)amino]-2-methylbenzoic acid Traditional Name: 3-[[3-(caprylthio)-2-methyl-2-phenyl-propanoyl]amino]-2-methyl-benzoic acid Formula: C28H37NO4S MolecularWeight: 483.66268

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC(=O)SCC(C)(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2C)C(=O)O

Isomeric SMILES

CCCCCCCCCC(=O)SCC(C)(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2C)C(=O)O

InChI

InChI=1S/C28H37NO4S/c1-4-5-6-7-8-9-13-19-25(30)34-20-28(3,22-15-11-10-12-16-22)27(33)29-24-18-14-17-23(21(24)2)26(31)32/h10-12,14-18H,4-9,13,19-20H2,1-3H3,(H,29,33)(H,31,32)