[(2S)-1-(methylcarbamoylamino)-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-(methylcarbamoylamino)-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-(methylcarbamoylamino)-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(methylcarbamoylamino)ethyl] ester Formula: C13H15N3O6 MolecularWeight: 309.2747

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O[C@@H](C)C(=O)NC(=O)NC)[N+](=O)[O-]

InChI

InChI=1S/C13H15N3O6/c1-7-4-5-9(6-10(7)16(20)21)12(18)22-8(2)11(17)15-13(19)14-3/h4-6,8H,1-3H3,(H2,14,15,17,19)/t8-/m0/s1