(3S)-3,4-bis(oxidanyl)-4-oxidanylidene-butanoate; [(1S)-1-phenyl-2-pyridin-2-yl-ethyl]azanium

Systemtic Name: (3S)-3,4-bis(oxidanyl)-4-oxidanylidene-butanoate; [(1S)-1-phenyl-2-pyridin-2-yl-ethyl]azanium Openeye Name: (3S)-3,4-dihydroxy-4-oxo-butanoate; [(1S)-1-phenyl-2-(2-pyridyl)ethyl]ammonium CAS Name: (3S)-3,4-dihydroxy-4-oxobutanoate; [(1S)-1-phenyl-2-(2-pyridinyl)ethyl]ammonium IUPAC Name: (3S)-3,4-dihydroxy-4-oxobutanoate; [(1S)-1-phenyl-2-pyridin-2-ylethyl]azanium Traditional Name: (3S)-3,4-dihydroxy-4-keto-butyrate; [(1S)-1-phenyl-2-(2-pyridyl)ethyl]ammonium Formula: C17H20N2O5 MolecularWeight: 332.3511

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(CC2=CC=CC=N2)[NH3+].C(C(C(=O)O)O)C(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)[C@H](CC2=CC=CC=N2)[NH3+].C([C@@H](C(=O)O)O)C(=O)[O-]

InChI

InChI=1S/C13H14N2.C4H6O5/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12;5-2(4(8)9)1-3(6)7/h1-9,13H,10,14H2;2,5H,1H2,(H,6,7)(H,8,9)/t13-;2-/m00/s1