3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid

Systemtic Name: 3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid Openeye Name: 3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid CAS Name: 3-[[2-[[3-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]thio]-1-oxobutyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid Traditional Name: 3-[2-[[3-(3,3-dimethylbutanoylamino)phenyl]thio]butanoylamino]-4-methyl-benzoic acid Formula: C24H30N2O4S MolecularWeight: 442.571

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=O)CC(C)(C)C

Isomeric SMILES

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=O)CC(C)(C)C

InChI

InChI=1S/C24H30N2O4S/c1-6-20(22(28)26-19-12-16(23(29)30)11-10-15(19)2)31-18-9-7-8-17(13-18)25-21(27)14-24(3,4)5/h7-13,20H,6,14H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)