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

Systemtic Name: [2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C16H19N3O5S MolecularWeight: 365.40416

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H19N3O5S/c1-10(2)16(3,9-17)18-14(20)8-24-15(21)11-5-6-13(25-4)12(7-11)19(22)23/h5-7,10H,8H2,1-4H3,(H,18,20)/t16-/m0/s1