[(2S)-1-(2-methylpropylamino)-1-oxidanylidene-propan-2-yl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [(2S)-1-(2-methylpropylamino)-1-oxidanylidene-propan-2-yl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [(1S)-2-(isobutylamino)-1-methyl-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [(1S)-2-(isobutylamino)-2-keto-1-methyl-ethyl] ester Formula: C15H21N3O5 MolecularWeight: 323.34434

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H21N3O5/c1-9(2)8-17-14(19)10(3)23-15(20)11-5-6-12(16-4)13(7-11)18(21)22/h5-7,9-10,16H,8H2,1-4H3,(H,17,19)/t10-/m0/s1