[(2S)-1-oxidanylidene-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 2-(methylamino)-5-nitro-benzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O5/c1-4-15(16-8-6-5-7-9-16)13-23-20(25)14(2)29-21(26)18-12-17(24(27)28)10-11-19(18)22-3/h5-12,14-15,22H,4,13H2,1-3H3,(H,23,25)/t14-,15+/m0/s1