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

Systemtic Name: 3-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenyl-ethanoyl]amino]-4-methyl-benzoic acid Openeye Name: 3-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenyl-acetyl]amino]-4-methyl-benzoic acid CAS Name: 4-methyl-3-[[1-oxo-2-[[3-(1-oxobutylamino)phenyl]thio]-2-phenylethyl]amino]benzoic acid IUPAC Name: 3-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid Traditional Name: 3-[[2-[(3-butyramidophenyl)thio]-2-phenyl-acetyl]amino]-4-methyl-benzoic acid Formula: C26H26N2O4S MolecularWeight: 462.56064

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H26N2O4S/c1-3-8-23(29)27-20-11-7-12-21(16-20)33-24(18-9-5-4-6-10-18)25(30)28-22-15-19(26(31)32)14-13-17(22)2/h4-7,9-16,24H,3,8H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)