(3S)-4-[(2,5-dimethoxyphenyl)amino]-3-(furan-2-ylmethylazaniumyl)-4-oxidanylidene-butanoate

Systemtic Name: (3S)-4-[(2,5-dimethoxyphenyl)amino]-3-(furan-2-ylmethylazaniumyl)-4-oxidanylidene-butanoate Openeye Name: (3S)-4-(2,5-dimethoxyanilino)-3-(2-furylmethylammonio)-4-oxo-butanoate CAS Name: (3S)-4-(2,5-dimethoxyanilino)-3-(2-furanylmethylammonio)-4-oxobutanoate IUPAC Name: (3S)-4-(2,5-dimethoxyanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate Traditional Name: (3S)-4-(2,5-dimethoxyanilino)-3-(2-furfurylammonio)-4-keto-butyrate Formula: C17H20N2O6 MolecularWeight: 348.3505

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)NC(=O)C(CC(=O)[O-])[NH2+]CC2=CC=CO2

Isomeric SMILES

COC1=CC(=C(C=C1)OC)NC(=O)[C@H](CC(=O)[O-])[NH2+]CC2=CC=CO2

InChI

InChI=1S/C17H20N2O6/c1-23-11-5-6-15(24-2)13(8-11)19-17(22)14(9-16(20)21)18-10-12-4-3-7-25-12/h3-8,14,18H,9-10H2,1-2H3,(H,19,22)(H,20,21)/t14-/m0/s1