[(2S)-1-(2-methylpropylamino)-1-oxidanylidene-propan-2-yl] 5-nitro-2-[(phenylmethyl)amino]benzoate

Systemtic Name: [(2S)-1-(2-methylpropylamino)-1-oxidanylidene-propan-2-yl] 5-nitro-2-[(phenylmethyl)amino]benzoate Openeye Name: [(1S)-2-(isobutylamino)-1-methyl-2-oxo-ethyl] 2-(benzylamino)-5-nitro-benzoate CAS Name: 5-nitro-2-[(phenylmethyl)amino]benzoic acid [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate Traditional Name: 2-(benzylamino)-5-nitro-benzoic acid [(1S)-2-(isobutylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)C(C)OC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NCC2=CC=CC=C2

Isomeric SMILES

C[C@@H](C(=O)NCC(C)C)OC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NCC2=CC=CC=C2

InChI

InChI=1S/C21H25N3O5/c1-14(2)12-23-20(25)15(3)29-21(26)18-11-17(24(27)28)9-10-19(18)22-13-16-7-5-4-6-8-16/h4-11,14-15,22H,12-13H2,1-3H3,(H,23,25)/t15-/m0/s1