(2S)-4-[(2-cyanophenyl)amino]-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxidanylidene-butanoate

Systemtic Name: (2S)-4-[(2-cyanophenyl)amino]-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxidanylidene-butanoate Openeye Name: (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-ethylhexyl]ammonio]-4-oxo-butanoate CAS Name: (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-ethylhexyl]ammonio]-4-oxobutanoate IUPAC Name: (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate Traditional Name: (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-ethylhexyl]ammonio]-4-keto-butyrate Formula: C19H27N3O3 MolecularWeight: 345.43598

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C[NH2+]C(CC(=O)NC1=CC=CC=C1C#N)C(=O)[O-]

Isomeric SMILES

CCCC[C@H](CC)C[NH2+][C@@H](CC(=O)NC1=CC=CC=C1C#N)C(=O)[O-]

InChI

InChI=1S/C19H27N3O3/c1-3-5-8-14(4-2)13-21-17(19(24)25)11-18(23)22-16-10-7-6-9-15(16)12-20/h6-7,9-10,14,17,21H,3-5,8,11,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,17-/m0/s1