tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-phenethyl-amino]methyl]-3-nitro-benzoate

Systemtic Name: tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-phenethyl-amino]methyl]-3-nitro-benzoate Openeye Name: tert-butyl 4-[[tert-butoxycarbonyl(phenethyl)amino]methyl]-3-nitro-benzoate CAS Name: 4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]-phenethylamino]methyl]-3-nitrobenzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-phenethylamino]methyl]-3-nitrobenzoate Traditional Name: 4-[[tert-butoxycarbonyl(phenethyl)amino]methyl]-3-nitro-benzoic acid tert-butyl ester Formula: C25H32N2O6 MolecularWeight: 456.53138

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC(=C(C=C1)CN(CCC2=CC=CC=C2)C(=O)OC(C)(C)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC(=C(C=C1)CN(CCC2=CC=CC=C2)C(=O)OC(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C25H32N2O6/c1-24(2,3)32-22(28)19-12-13-20(21(16-19)27(30)31)17-26(23(29)33-25(4,5)6)15-14-18-10-8-7-9-11-18/h7-13,16H,14-15,17H2,1-6H3