[(2R)-1-(cyclopropylamino)-1-oxidanylidene-propan-2-yl] 3-nitro-4-[(phenylmethyl)amino]benzoate

Systemtic Name: [(2R)-1-(cyclopropylamino)-1-oxidanylidene-propan-2-yl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [(1R)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-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=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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