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

Systemtic Name: 4-chloranyl-3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid Openeye Name: 4-chloro-3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid CAS Name: 4-chloro-3-[[2-[[3-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid Traditional Name: 4-chloro-3-[2-[[3-(3,3-dimethylbutanoylamino)phenyl]thio]propanoylamino]benzoic acid Formula: C22H25ClN2O4S MolecularWeight: 448.9629

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25ClN2O4S/c1-13(20(27)25-18-10-14(21(28)29)8-9-17(18)23)30-16-7-5-6-15(11-16)24-19(26)12-22(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)