[(2S)-1-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-1-methyl-ethyl] ester Formula: C17H21N3O5S MolecularWeight: 379.43074

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)C(C)OC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N[C@@](C)(C#N)C(C)C)OC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

InChI=1S/C17H21N3O5S/c1-10(2)17(4,9-18)19-15(21)11(3)25-16(22)12-6-7-14(26-5)13(8-12)20(23)24/h6-8,10-11H,1-5H3,(H,19,21)/t11-,17-/m0/s1