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

Systemtic Name: 4-methyl-3-[2-[3-(2-phenoxyethanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid Openeye Name: 4-methyl-3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid CAS Name: 4-methyl-3-[[1-oxo-2-[[3-[(1-oxo-2-phenoxyethyl)amino]phenyl]thio]propyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid Traditional Name: 4-methyl-3-[2-[[3-[(2-phenoxyacetyl)amino]phenyl]thio]propanoylamino]benzoic acid Formula: C25H24N2O5S MolecularWeight: 464.53346

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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)COC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C)SC2=CC=CC(=C2)NC(=O)COC3=CC=CC=C3

InChI

InChI=1S/C25H24N2O5S/c1-16-11-12-18(25(30)31)13-22(16)27-24(29)17(2)33-21-10-6-7-19(14-21)26-23(28)15-32-20-8-4-3-5-9-20/h3-14,17H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)