[(2S)-3-cyclohexyl-1-oxidanylidene-1-phenylazanyl-propan-2-yl] 4-methylbenzenesulfonate

Systemtic Name: [(2S)-3-cyclohexyl-1-oxidanylidene-1-phenylazanyl-propan-2-yl] 4-methylbenzenesulfonate Openeye Name: [(1S)-2-anilino-1-(cyclohexylmethyl)-2-oxo-ethyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S)-1-anilino-3-cyclohexyl-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-anilino-3-cyclohexyl-1-oxopropan-2-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S)-2-anilino-1-(cyclohexylmethyl)-2-keto-ethyl] ester Formula: C22H27NO4S MolecularWeight: 401.51908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(CC2CCCCC2)C(=O)NC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@@H](CC2CCCCC2)C(=O)NC3=CC=CC=C3

InChI

InChI=1S/C22H27NO4S/c1-17-12-14-20(15-13-17)28(25,26)27-21(16-18-8-4-2-5-9-18)22(24)23-19-10-6-3-7-11-19/h3,6-7,10-15,18,21H,2,4-5,8-9,16H2,1H3,(H,23,24)/t21-/m0/s1