[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1,4-dimethylpentyl]amino]-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-[[(1S)-1,4-dimethylpentyl]amino]-2-keto-ethyl] ester Formula: C20H29N3O6 MolecularWeight: 407.46076

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCOCC2)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](CCC(C)C)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCOCC2)[N+](=O)[O-]

InChI

InChI=1S/C20H29N3O6/c1-14(2)4-5-15(3)21-19(24)13-29-20(25)16-6-7-17(18(12-16)23(26)27)22-8-10-28-11-9-22/h6-7,12,14-15H,4-5,8-11,13H2,1-3H3,(H,21,24)/t15-/m0/s1