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

Systemtic Name: [(2R)-1-(tert-butylamino)-1-oxidanylidene-propan-2-yl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [(1R)-2-(tert-butylamino)-1-methyl-2-oxo-ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-nitro-benzoic acid [(1R)-2-(tert-butylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O5/c1-14(19(25)23-21(2,3)4)29-20(26)16-10-11-17(18(12-16)24(27)28)22-13-15-8-6-5-7-9-15/h5-12,14,22H,13H2,1-4H3,(H,23,25)/t14-/m1/s1