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

Systemtic Name: [(2S)-1-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [(1S)-2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-1-methyl-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-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-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [(1S)-2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-1-methyl-ethyl] ester Formula: C20H26N4O6 MolecularWeight: 418.44364

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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)N2CCOCC2)[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)N2CCOCC2)[N+](=O)[O-]

InChI

InChI=1S/C20H26N4O6/c1-13(2)20(4,12-21)22-18(25)14(3)30-19(26)15-5-6-16(17(11-15)24(27)28)23-7-9-29-10-8-23/h5-6,11,13-14H,7-10H2,1-4H3,(H,22,25)/t14-,20-/m0/s1