[(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [(1S)-2-(4-ethylanilino)-1-methyl-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [(1S)-2-(4-ethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C17H18N2O4 MolecularWeight: 314.33582

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC=[N+](C=C2)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC=[N+](C=C2)[O-]

InChI

InChI=1S/C17H18N2O4/c1-3-13-4-6-15(7-5-13)18-16(20)12(2)23-17(21)14-8-10-19(22)11-9-14/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m0/s1