(2R)-4-oxidanylidene-4-(pyridin-3-ylmethylamino)-2-(pyridin-3-ylmethylazaniumyl)butanoate

Systemtic Name: (2R)-4-oxidanylidene-4-(pyridin-3-ylmethylamino)-2-(pyridin-3-ylmethylazaniumyl)butanoate Openeye Name: (2R)-4-oxo-4-(3-pyridylmethylamino)-2-(3-pyridylmethylammonio)butanoate CAS Name: (2R)-4-oxo-4-(3-pyridinylmethylamino)-2-(3-pyridinylmethylammonio)butanoate IUPAC Name: (2R)-4-oxo-4-(pyridin-3-ylmethylamino)-2-(pyridin-3-ylmethylazaniumyl)butanoate Traditional Name: (2R)-4-keto-4-(3-pyridylmethylamino)-2-(3-pyridylmethylammonio)butyrate Formula: C16H18N4O3 MolecularWeight: 314.33912

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)C[NH2+]C(CC(=O)NCC2=CN=CC=C2)C(=O)[O-]

Isomeric SMILES

C1=CC(=CN=C1)C[NH2+][C@H](CC(=O)NCC2=CN=CC=C2)C(=O)[O-]

InChI

InChI=1S/C16H18N4O3/c21-15(20-11-13-4-2-6-18-9-13)7-14(16(22)23)19-10-12-3-1-5-17-8-12/h1-6,8-9,14,19H,7,10-11H2,(H,20,21)(H,22,23)/t14-/m1/s1