(2S)-1-[[3-ethyl-2-oxidanidyl-6-oxidanyl-5-(2-phenoxyethanoyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: (2S)-1-[[3-ethyl-2-oxidanidyl-6-oxidanyl-5-(2-phenoxyethanoyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylate Openeye Name: (2S)-1-[[5-ethyl-2-hydroxy-6-oxido-3-(2-phenoxyacetyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylate CAS Name: (2S)-1-[[5-ethyl-2-hydroxy-6-oxido-3-(1-oxo-2-phenoxyethyl)phenyl]methyl]-2-pyrrolidin-1-iumcarboxylate IUPAC Name: (2S)-1-[[5-ethyl-2-hydroxy-6-oxido-3-(2-phenoxyacetyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S)-1-[5-ethyl-2-hydroxy-6-oxido-3-(2-phenoxyacetyl)benzyl]pyrrolidin-1-ium-2-carboxylate Formula: C22H24NO6- MolecularWeight: 398.42906

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C(C(=C1)C(=O)COC2=CC=CC=C2)O)C[NH+]3CCCC3C(=O)[O-])[O-]

Isomeric SMILES

CCC1=C(C(=C(C(=C1)C(=O)COC2=CC=CC=C2)O)C[NH+]3CCC[C@H]3C(=O)[O-])[O-]

InChI

InChI=1S/C22H25NO6/c1-2-14-11-16(19(24)13-29-15-7-4-3-5-8-15)21(26)17(20(14)25)12-23-10-6-9-18(23)22(27)28/h3-5,7-8,11,18,25-26H,2,6,9-10,12-13H2,1H3,(H,27,28)/p-1/t18-/m0/s1