[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[[[(1S,2S)-2-methylcyclohexyl]amino]-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]ethyl] ester Formula: C18H23N3O6S MolecularWeight: 409.45672

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H23N3O6S/c1-11-5-3-4-6-13(11)19-18(24)20-16(22)10-27-17(23)12-7-8-15(28-2)14(9-12)21(25)26/h7-9,11,13H,3-6,10H2,1-2H3,(H2,19,20,22,24)/t11-,13-/m0/s1