[(2R)-1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [(2R)-1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [(1R)-1-allophanoyl-2-methyl-propyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] ester IUPAC Name: [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [(1R)-1-allophanoyl-2-methyl-propyl] ester Formula: C19H26N4O6 MolecularWeight: 406.43294

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(=O)N)OC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CC(C)[C@H](C(=O)NC(=O)N)OC(=O)C1=CC(=C(C=C1)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C19H26N4O6/c1-12(2)16(17(24)21-19(20)26)29-18(25)13-7-8-14(15(11-13)23(27)28)22-9-5-3-4-6-10-22/h7-8,11-12,16H,3-6,9-10H2,1-2H3,(H3,20,21,24,26)/t16-/m1/s1