[1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 4-methylbenzenesulfonate Openeye Name: [1-[(2S,3S)-2-(tert-butoxycarbonylamino)-3-methyl-pentanoyl]pyrrolidin-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-[(2S,3S)-3-methyl-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopentyl]-3-pyrrolidinyl] ester IUPAC Name: [1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-[(2S,3S)-2-(tert-butoxycarbonylamino)-3-methyl-pentanoyl]pyrrolidin-3-yl] ester Formula: C22H34N2O6S MolecularWeight: 454.58016

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCC(C1)OS(=O)(=O)C2=CC=C(C=C2)C)NC(=O)OC(C)(C)C

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC(C1)OS(=O)(=O)C2=CC=C(C=C2)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C22H34N2O6S/c1-7-16(3)19(23-21(26)29-22(4,5)6)20(25)24-13-12-17(14-24)30-31(27,28)18-10-8-15(2)9-11-18/h8-11,16-17,19H,7,12-14H2,1-6H3,(H,23,26)/t16-,17?,19-/m0/s1