[3-(2,5-diethoxy-3,4-dimethoxy-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(2,5-diethoxy-3,4-dimethoxy-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate Openeye Name: [2-(tert-butoxycarbonylamino)-3-(2,5-diethoxy-3,4-dimethoxy-phenyl)propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(2,5-diethoxy-3,4-dimethoxyphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propyl] ester IUPAC Name: [3-(2,5-diethoxy-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(tert-butoxycarbonylamino)-3-(2,5-diethoxy-3,4-dimethoxy-phenyl)propyl] ester Formula: C27H39NO9S MolecularWeight: 553.66486

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=C(C(=C1)CC(COS(=O)(=O)C2=CC=C(C=C2)C)NC(=O)OC(C)(C)C)OCC)OC)OC

Isomeric SMILES

CCOC1=C(C(=C(C(=C1)CC(COS(=O)(=O)C2=CC=C(C=C2)C)NC(=O)OC(C)(C)C)OCC)OC)OC

InChI

InChI=1S/C27H39NO9S/c1-9-34-22-16-19(23(35-10-2)25(33-8)24(22)32-7)15-20(28-26(29)37-27(4,5)6)17-36-38(30,31)21-13-11-18(3)12-14-21/h11-14,16,20H,9-10,15,17H2,1-8H3,(H,28,29)