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

Systemtic Name: 3-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenyl-ethanoyl]amino]benzoic acid Openeye Name: 3-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenyl-acetyl]amino]benzoic acid CAS Name: 3-[[2-[[4-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]thio]-1-oxo-2-phenylethyl]amino]benzoic acid IUPAC Name: 3-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid Traditional Name: 3-[[2-[[4-(3,3-dimethylbutanoylamino)phenyl]thio]-2-phenyl-acetyl]amino]benzoic acid Formula: C27H28N2O4S MolecularWeight: 476.58722

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CC(=O)NC1=CC=C(C=C1)SC(C2=CC=CC=C2)C(=O)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC(C)(C)CC(=O)NC1=CC=C(C=C1)SC(C2=CC=CC=C2)C(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C27H28N2O4S/c1-27(2,3)17-23(30)28-20-12-14-22(15-13-20)34-24(18-8-5-4-6-9-18)25(31)29-21-11-7-10-19(16-21)26(32)33/h4-16,24H,17H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)