[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enyl-amino]-2-oxidanyl-hex-5-enyl] 4-methylbenzenesulfonate

Systemtic Name: [(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enyl-amino]-2-oxidanyl-hex-5-enyl] 4-methylbenzenesulfonate Openeye Name: [(2S,3R)-3-[allyl(tert-butoxycarbonyl)amino]-2-hydroxy-hex-5-enyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S,3R)-2-hydroxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]-prop-2-enylamino]hex-5-enyl] ester IUPAC Name: [(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hex-5-enyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2S,3R)-3-[allyl(tert-butoxycarbonyl)amino]-2-hydroxy-hex-5-enyl] ester Formula: C21H31NO6S MolecularWeight: 425.53894

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C(CC=C)N(CC=C)C(=O)OC(C)(C)C)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]([C@@H](CC=C)N(CC=C)C(=O)OC(C)(C)C)O

InChI

InChI=1S/C21H31NO6S/c1-7-9-18(22(14-8-2)20(24)28-21(4,5)6)19(23)15-27-29(25,26)17-12-10-16(3)11-13-17/h7-8,10-13,18-19,23H,1-2,9,14-15H2,3-6H3/t18-,19-/m1/s1