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

Systemtic Name: 3-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylethanoylamino]-4-methyl-benzoic acid Openeye Name: 3-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-4-methyl-benzoic acid CAS Name: 3-[[2-[[3-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]thio]-1-oxoethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid Traditional Name: 3-[[2-[[3-(3,3-dimethylbutanoylamino)phenyl]thio]acetyl]amino]-4-methyl-benzoic acid Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=O)CSC2=CC=CC(=C2)NC(=O)CC(C)(C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=O)CSC2=CC=CC(=C2)NC(=O)CC(C)(C)C

InChI

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