[(2S)-1-[(2,4-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(2-methoxyethylamino)-3-nitro-benzoate

Systemtic Name: [(2S)-1-[(2,4-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(2-methoxyethylamino)-3-nitro-benzoate Openeye Name: [(1S)-2-(2,4-dimethylanilino)-1-methyl-2-oxo-ethyl] 4-(2-methoxyethylamino)-3-nitro-benzoate CAS Name: 4-(2-methoxyethylamino)-3-nitrobenzoic acid [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate Traditional Name: 4-(2-methoxyethylamino)-3-nitro-benzoic acid [(1S)-2-(2,4-dimethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C21H25N3O6 MolecularWeight: 415.4397

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)NCCOC)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)NCCOC)[N+](=O)[O-])C

InChI

InChI=1S/C21H25N3O6/c1-13-5-7-17(14(2)11-13)23-20(25)15(3)30-21(26)16-6-8-18(22-9-10-29-4)19(12-16)24(27)28/h5-8,11-12,15,22H,9-10H2,1-4H3,(H,23,25)/t15-/m0/s1