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

Systemtic Name: 3-azaniumyl-4-[[(2S)-1-methoxy-3-(3-methoxy-4-oxidanyl-phenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate Openeye Name: 3-azaniumyl-4-[[(1S)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoate CAS Name: 3-ammonio-4-[[(2S)-3-(4-hydroxy-3-methoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate IUPAC Name: 3-azaniumyl-4-[[(2S)-3-(4-hydroxy-3-methoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate Traditional Name: 3-ammonio-4-keto-4-[[(1S)-2-keto-2-methoxy-1-vanillyl-ethyl]amino]butyrate Formula: C15H20N2O7 MolecularWeight: 340.3285

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)CC(C(=O)OC)NC(=O)C(CC(=O)[O-])[NH3+])O

Isomeric SMILES

COC1=C(C=CC(=C1)C[C@@H](C(=O)OC)NC(=O)C(CC(=O)[O-])[NH3+])O

InChI

InChI=1S/C15H20N2O7/c1-23-12-6-8(3-4-11(12)18)5-10(15(22)24-2)17-14(21)9(16)7-13(19)20/h3-4,6,9-10,18H,5,7,16H2,1-2H3,(H,17,21)(H,19,20)/t9?,10-/m0/s1