[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-(aminocarbonylamino)-3-phenyl-propanoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-(aminocarbonylamino)-3-phenyl-propanoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3-phenyl-3-ureido-propanoate CAS Name: 3-(carbamoylamino)-3-phenylpropanoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)-3-phenylpropanoate Traditional Name: 3-phenyl-3-ureido-propionic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(CC(=O)OCC(=O)NC2=CC=CC=C2SCC#N)NC(=O)N

Isomeric SMILES

C1=CC=C(C=C1)C(CC(=O)OCC(=O)NC2=CC=CC=C2SCC#N)NC(=O)N

InChI

InChI=1S/C20H20N4O4S/c21-10-11-29-17-9-5-4-8-15(17)23-18(25)13-28-19(26)12-16(24-20(22)27)14-6-2-1-3-7-14/h1-9,16H,11-13H2,(H,23,25)(H3,22,24,27)