3-[1,3-benzodioxol-5-ylmethyl-[(4-methoxy-3-nitro-phenyl)methyl]amino]propanoic acid

Systemtic Name: 3-[1,3-benzodioxol-5-ylmethyl-[(4-methoxy-3-nitro-phenyl)methyl]amino]propanoic acid Openeye Name: 3-[1,3-benzodioxol-5-ylmethyl-[(4-methoxy-3-nitro-phenyl)methyl]amino]propanoic acid CAS Name: 3-[1,3-benzodioxol-5-ylmethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanoic acid IUPAC Name: 3-[1,3-benzodioxol-5-ylmethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanoic acid Traditional Name: 3-[(4-methoxy-3-nitro-benzyl)-piperonyl-amino]propionic acid Formula: C19H20N2O7 MolecularWeight: 388.3713

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CN(CCC(=O)O)CC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)CN(CCC(=O)O)CC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O7/c1-26-16-4-2-13(8-15(16)21(24)25)10-20(7-6-19(22)23)11-14-3-5-17-18(9-14)28-12-27-17/h2-5,8-9H,6-7,10-12H2,1H3,(H,22,23)