[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] (3S)-3-benzamido-3-phenyl-propanoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] (3S)-3-benzamido-3-phenyl-propanoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] (3S)-3-benzamido-3-phenyl-propanoate CAS Name: (3S)-3-benzamido-3-phenylpropanoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate Traditional Name: (3S)-3-benzamido-3-phenyl-propionic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C21H21N3O4 MolecularWeight: 379.40914

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(CC(=O)OCC(=O)NCCC#N)NC(=O)C2=CC=CC=C2

Isomeric SMILES

C1=CC=C(C=C1)[C@H](CC(=O)OCC(=O)NCCC#N)NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C21H21N3O4/c22-12-7-13-23-19(25)15-28-20(26)14-18(16-8-3-1-4-9-16)24-21(27)17-10-5-2-6-11-17/h1-6,8-11,18H,7,13-15H2,(H,23,25)(H,24,27)/t18-/m0/s1