3-[(4-cyanophenyl)methyl-[(4,5-dimethoxy-2-nitro-phenyl)methyl]amino]propanoic acid

Systemtic Name: 3-[(4-cyanophenyl)methyl-[(4,5-dimethoxy-2-nitro-phenyl)methyl]amino]propanoic acid Openeye Name: 3-[(4-cyanophenyl)methyl-[(4,5-dimethoxy-2-nitro-phenyl)methyl]amino]propanoic acid CAS Name: 3-[(4-cyanophenyl)methyl-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]propanoic acid IUPAC Name: 3-[(4-cyanophenyl)methyl-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]propanoic acid Traditional Name: 3-[(4-cyanobenzyl)-(4,5-dimethoxy-2-nitro-benzyl)amino]propionic acid Formula: C20H21N3O6 MolecularWeight: 399.39724

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)CN(CCC(=O)O)CC2=CC=C(C=C2)C#N)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C(=C1)CN(CCC(=O)O)CC2=CC=C(C=C2)C#N)[N+](=O)[O-])OC

InChI

InChI=1S/C20H21N3O6/c1-28-18-9-16(17(23(26)27)10-19(18)29-2)13-22(8-7-20(24)25)12-15-5-3-14(11-21)4-6-15/h3-6,9-10H,7-8,12-13H2,1-2H3,(H,24,25)