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

Systemtic Name: 4-chloranyl-3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-chloro-3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-chloro-3-[[2-[[3-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-chloro-3-[2-[[3-(3,3-dimethylbutanoylamino)phenyl]thio]butanoylamino]benzoic acid Formula: C23H27ClN2O4S MolecularWeight: 462.98948

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27ClN2O4S/c1-5-19(21(28)26-18-11-14(22(29)30)9-10-17(18)24)31-16-8-6-7-15(12-16)25-20(27)13-23(2,3)4/h6-12,19H,5,13H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)