[(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: [(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [(1S)-2-(ethylamino)-1-methyl-2-oxo-ethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [(2S)-1-(ethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [(1S)-2-(ethylamino)-2-keto-1-methyl-ethyl] ester Formula: C17H24N2O5S MolecularWeight: 368.44786

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)C(C)OC(=O)C1=CC(=C(C=C1)SCCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CCNC(=O)[C@H](C)OC(=O)C1=CC(=C(C=C1)SCCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C17H24N2O5S/c1-5-18-16(20)12(4)24-17(21)13-6-7-15(14(10-13)19(22)23)25-9-8-11(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,18,20)/t12-/m0/s1