[(2S)-1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 2-azanyl-5-nitro-benzoate

Systemtic Name: [(2S)-1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 2-azanyl-5-nitro-benzoate Openeye Name: [(1S)-1-allophanoyl-2-methyl-propyl] 2-amino-5-nitro-benzoate CAS Name: 2-amino-5-nitrobenzoic acid [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] ester IUPAC Name: [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-amino-5-nitrobenzoate Traditional Name: 2-amino-5-nitro-benzoic acid [(1S)-1-allophanoyl-2-methyl-propyl] ester Formula: C13H16N4O6 MolecularWeight: 324.28934

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H16N4O6/c1-6(2)10(11(18)16-13(15)20)23-12(19)8-5-7(17(21)22)3-4-9(8)14/h3-6,10H,14H2,1-2H3,(H3,15,16,18,20)/t10-/m0/s1