3-azaniumyl-4-[[(2S)-3-[3,4-bis(oxidanyl)phenyl]-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate

Systemtic Name: 3-azaniumyl-4-[[(2S)-3-[3,4-bis(oxidanyl)phenyl]-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate Openeye Name: 3-azaniumyl-4-[[(1S)-1-[(3,4-dihydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoate CAS Name: 3-ammonio-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate IUPAC Name: 3-azaniumyl-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate Traditional Name: 3-ammonio-4-keto-4-[[(1S)-2-keto-2-methoxy-1-protocatechuyl-ethyl]amino]butyrate Formula: C14H18N2O7 MolecularWeight: 326.30192

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC(=C(C=C1)O)O)NC(=O)C(CC(=O)[O-])[NH3+]

Isomeric SMILES

COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)NC(=O)C(CC(=O)[O-])[NH3+]

InChI

InChI=1S/C14H18N2O7/c1-23-14(22)9(16-13(21)8(15)6-12(19)20)4-7-2-3-10(17)11(18)5-7/h2-3,5,8-9,17-18H,4,6,15H2,1H3,(H,16,21)(H,19,20)/t8?,9-/m0/s1