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

Systemtic Name: 3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid CAS Name: 3-[[2-[[4-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]thio]propanoylamino]benzoic acid Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O4S/c1-14(20(26)24-17-7-5-6-15(12-17)21(27)28)29-18-10-8-16(9-11-18)23-19(25)13-22(2,3)4/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)