[(2R)-1-(cyclopropylamino)-1-oxidanylidene-propan-2-yl] 5-nitro-2-[(phenylmethyl)amino]benzoate

Systemtic Name: [(2R)-1-(cyclopropylamino)-1-oxidanylidene-propan-2-yl] 5-nitro-2-[(phenylmethyl)amino]benzoate Openeye Name: [(1R)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl] 2-(benzylamino)-5-nitro-benzoate CAS Name: 5-nitro-2-[(phenylmethyl)amino]benzoic acid [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate Traditional Name: 2-(benzylamino)-5-nitro-benzoic acid [(1R)-2-(cyclopropylamino)-2-keto-1-methyl-ethyl] ester Formula: C20H21N3O5 MolecularWeight: 383.39784

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1CC1)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=CC=CC=C3

Isomeric SMILES

C[C@H](C(=O)NC1CC1)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=CC=CC=C3

InChI

InChI=1S/C20H21N3O5/c1-13(19(24)22-15-7-8-15)28-20(25)17-11-16(23(26)27)9-10-18(17)21-12-14-5-3-2-4-6-14/h2-6,9-11,13,15,21H,7-8,12H2,1H3,(H,22,24)/t13-/m1/s1