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

Systemtic Name: 4-chloranyl-3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylethanoylamino]benzoic acid Openeye Name: 4-chloro-3-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoic acid CAS Name: 4-chloro-3-[[2-[[4-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoic acid Traditional Name: 4-chloro-3-[[2-[[4-(3,3-dimethylbutanoylamino)phenyl]thio]acetyl]amino]benzoic acid Formula: C21H23ClN2O4S MolecularWeight: 434.93632

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CC(=O)NC1=CC=C(C=C1)SCC(=O)NC2=C(C=CC(=C2)C(=O)O)Cl

Isomeric SMILES

CC(C)(C)CC(=O)NC1=CC=C(C=C1)SCC(=O)NC2=C(C=CC(=C2)C(=O)O)Cl

InChI

InChI=1S/C21H23ClN2O4S/c1-21(2,3)11-18(25)23-14-5-7-15(8-6-14)29-12-19(26)24-17-10-13(20(27)28)4-9-16(17)22/h4-10H,11-12H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)