[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1R)-1-methyl-2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1R)-2-keto-1-methyl-2-[[(1S,2S)-2-methylcyclohexyl]amino]ethyl] ester Formula: C18H24N2O5S MolecularWeight: 380.45856

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCC1NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H24N2O5S/c1-11-6-4-5-7-14(11)19-17(21)12(2)25-18(22)13-8-9-16(26-3)15(10-13)20(23)24/h8-12,14H,4-7H2,1-3H3,(H,19,21)/t11-,12+,14-/m0/s1