3-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenyl-ethanoyl]amino]-4-methyl-benzoic acid

Systemtic Name: 3-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenyl-ethanoyl]amino]-4-methyl-benzoic acid Openeye Name: 3-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenyl-acetyl]amino]-4-methyl-benzoic acid CAS Name: 3-[[2-[[3-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]thio]-1-oxo-2-phenylethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid Traditional Name: 3-[[2-[[3-(3,3-dimethylbutanoylamino)phenyl]thio]-2-phenyl-acetyl]amino]-4-methyl-benzoic acid Formula: C28H30N2O4S MolecularWeight: 490.6138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C2=CC=CC=C2)SC3=CC=CC(=C3)NC(=O)CC(C)(C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C2=CC=CC=C2)SC3=CC=CC(=C3)NC(=O)CC(C)(C)C

InChI

InChI=1S/C28H30N2O4S/c1-18-13-14-20(27(33)34)15-23(18)30-26(32)25(19-9-6-5-7-10-19)35-22-12-8-11-21(16-22)29-24(31)17-28(2,3)4/h5-16,25H,17H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)