2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-[(2-methoxy-5-nitro-phenyl)amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-[(2-methoxy-5-nitro-phenyl)amino]-4-oxidanylidene-butanoic acid Openeye Name: 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitro-anilino)-4-oxo-butanoic acid CAS Name: 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid Traditional Name: 2-(homoveratrylamino)-4-keto-4-(2-methoxy-5-nitro-anilino)butyric acid Formula: C21H25N3O8 MolecularWeight: 447.4385

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)CC(C(=O)O)NCCC2=CC(=C(C=C2)OC)OC

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)CC(C(=O)O)NCCC2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C21H25N3O8/c1-30-17-7-5-14(24(28)29)11-15(17)23-20(25)12-16(21(26)27)22-9-8-13-4-6-18(31-2)19(10-13)32-3/h4-7,10-11,16,22H,8-9,12H2,1-3H3,(H,23,25)(H,26,27)