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

Systemtic Name: 3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-4-methyl-benzoic acid Openeye Name: 3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-4-methyl-benzoic acid CAS Name: 3-[[2-[[3-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]thio]-1-oxopropyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid Traditional Name: 3-[2-[[3-(3,3-dimethylbutanoylamino)phenyl]thio]propanoylamino]-4-methyl-benzoic acid Formula: C23H28N2O4S MolecularWeight: 428.54442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C)SC2=CC=CC(=C2)NC(=O)CC(C)(C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C)SC2=CC=CC(=C2)NC(=O)CC(C)(C)C

InChI

InChI=1S/C23H28N2O4S/c1-14-9-10-16(22(28)29)11-19(14)25-21(27)15(2)30-18-8-6-7-17(12-18)24-20(26)13-23(3,4)5/h6-12,15H,13H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)