[(2R)-1-(cycloheptylamino)-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1CCCCCC1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1CCCCCC1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H24N2O5S/c1-12(17(21)19-14-7-5-3-4-6-8-14)25-18(22)13-9-10-16(26-2)15(11-13)20(23)24/h9-12,14H,3-8H2,1-2H3,(H,19,21)/t12-/m1/s1