[(2S,3S)-1-chloranyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butan-2-yl] 4-methylbenzenesulfonate

Systemtic Name: [(2S,3S)-1-chloranyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butan-2-yl] 4-methylbenzenesulfonate Openeye Name: [(1S,2S)-2-(tert-butoxycarbonylamino)-1-(chloromethyl)-3-phenyl-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S,3S)-1-chloro-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-phenylbutan-2-yl] ester IUPAC Name: [(2S,3S)-1-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2S)-2-(tert-butoxycarbonylamino)-1-(chloromethyl)-3-phenyl-propyl] ester Formula: C22H28ClNO5S MolecularWeight: 453.97942

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(CCl)C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@H](CCl)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C

InChI

InChI=1S/C22H28ClNO5S/c1-16-10-12-18(13-11-16)30(26,27)29-20(15-23)19(14-17-8-6-5-7-9-17)24-21(25)28-22(2,3)4/h5-13,19-20H,14-15H2,1-4H3,(H,24,25)/t19-,20+/m0/s1