[(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] (2R)-2-phenylbutanoate

Systemtic Name: [(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] (2R)-2-phenylbutanoate Openeye Name: [(3S)-3-cyano-4-imino-2-oxo-pentyl] (2R)-2-phenylbutanoate CAS Name: (2R)-2-phenylbutanoic acid [(3S)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3S)-3-cyano-4-imino-2-oxopentyl] (2R)-2-phenylbutanoate Traditional Name: (2R)-2-phenylbutyric acid [(3S)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C16H18N2O3 MolecularWeight: 286.32572

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)C(=O)OCC(=O)C(C#N)C(=N)C

Isomeric SMILES

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

InChI

InChI=1S/C16H18N2O3/c1-3-13(12-7-5-4-6-8-12)16(20)21-10-15(19)14(9-17)11(2)18/h4-8,13-14,18H,3,10H2,1-2H3/t13-,14-/m1/s1