[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate

Systemtic Name: [(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate Openeye Name: [(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propyl] ester IUPAC Name: [(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propyl] ester Formula: C26H26N2O5S MolecularWeight: 478.56004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C26H26N2O5S/c1-19-11-13-23(14-12-19)34(30,31)33-18-22(15-21-16-27-25-10-6-5-9-24(21)25)28-26(29)32-17-20-7-3-2-4-8-20/h2-14,16,22,27H,15,17-18H2,1H3,(H,28,29)/t22-/m0/s1