3-[2-[2-(2-cyanophenoxy)propanoylamino]-5-methyl-4-oxidanyl-phenyl]sulfanylpropanoic acid

Systemtic Name: 3-[2-[2-(2-cyanophenoxy)propanoylamino]-5-methyl-4-oxidanyl-phenyl]sulfanylpropanoic acid Openeye Name: 3-[2-[2-(2-cyanophenoxy)propanoylamino]-4-hydroxy-5-methyl-phenyl]sulfanylpropanoic acid CAS Name: 3-[[2-[[2-(2-cyanophenoxy)-1-oxopropyl]amino]-4-hydroxy-5-methylphenyl]thio]propanoic acid IUPAC Name: 3-[2-[2-(2-cyanophenoxy)propanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid Traditional Name: 3-[[2-[2-(2-cyanophenoxy)propanoylamino]-4-hydroxy-5-methyl-phenyl]thio]propionic acid Formula: C20H20N2O5S MolecularWeight: 400.4482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1O)NC(=O)C(C)OC2=CC=CC=C2C#N)SCCC(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1O)NC(=O)C(C)OC2=CC=CC=C2C#N)SCCC(=O)O

InChI

InChI=1S/C20H20N2O5S/c1-12-9-18(28-8-7-19(24)25)15(10-16(12)23)22-20(26)13(2)27-17-6-4-3-5-14(17)11-21/h3-6,9-10,13,23H,7-8H2,1-2H3,(H,22,26)(H,24,25)