[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate

Systemtic Name: [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate Openeye Name: [2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-(4-nitrophenyl)propyl] ester IUPAC Name: [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propyl] ester Formula: C21H26N2O7S MolecularWeight: 450.50534

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OC(C)(C)C

InChI

InChI=1S/C21H26N2O7S/c1-15-5-11-19(12-6-15)31(27,28)29-14-17(22-20(24)30-21(2,3)4)13-16-7-9-18(10-8-16)23(25)26/h5-12,17H,13-14H2,1-4H3,(H,22,24)