[(2S,3R)-3-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl] 4-methylbenzenesulfonate

Systemtic Name: [(2S,3R)-3-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl] 4-methylbenzenesulfonate Openeye Name: [(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S,3R)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl] ester IUPAC Name: [(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-(phenylthio)butyl] ester Formula: C25H27NO6S2 MolecularWeight: 501.61498

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C(CSC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)O)C)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]([C@H](CSC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)O)C)O

InChI

InChI=1S/C25H27NO6S2/c1-17-11-13-20(14-12-17)34(30,31)32-15-24(28)22(16-33-19-7-4-3-5-8-19)26-25(29)21-9-6-10-23(27)18(21)2/h3-14,22,24,27-28H,15-16H2,1-2H3,(H,26,29)/t22-,24+/m0/s1