(3S)-3-azaniumyl-2-[(4-nitrophenyl)methyl]-4-oxidanyl-4-oxidanylidene-butanoate

Systemtic Name: (3S)-3-azaniumyl-2-[(4-nitrophenyl)methyl]-4-oxidanyl-4-oxidanylidene-butanoate Openeye Name: (3S)-3-azaniumyl-4-hydroxy-2-[(4-nitrophenyl)methyl]-4-oxo-butanoate CAS Name: (3S)-3-ammonio-4-hydroxy-2-[(4-nitrophenyl)methyl]-4-oxobutanoate IUPAC Name: (3S)-3-azaniumyl-4-hydroxy-2-[(4-nitrophenyl)methyl]-4-oxobutanoate Traditional Name: (3S)-3-ammonio-4-hydroxy-4-keto-2-(4-nitrobenzyl)butyrate Formula: C11H12N2O6 MolecularWeight: 268.22278

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(C(=O)O)[NH3+])C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CC([C@@H](C(=O)O)[NH3+])C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C11H12N2O6/c12-9(11(16)17)8(10(14)15)5-6-1-3-7(4-2-6)13(18)19/h1-4,8-9H,5,12H2,(H,14,15)(H,16,17)/t8?,9-/m0/s1