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

Systemtic Name: [(2S)-1-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [(1S)-2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-1-methyl-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-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-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [(1S)-2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-1-methyl-ethyl] ester Formula: C16H18ClN3O5 MolecularWeight: 367.78422

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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)Cl)[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)Cl)[N+](=O)[O-]

InChI

InChI=1S/C16H18ClN3O5/c1-9(2)16(4,8-18)19-14(21)10(3)25-15(22)11-5-6-12(17)13(7-11)20(23)24/h5-7,9-10H,1-4H3,(H,19,21)/t10-,16-/m0/s1