[(2S)-1-oxidanylidene-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-[[(2S)-2-phenylbutyl]amino]ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-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] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-[[(2S)-2-phenylbutyl]amino]ethyl] ester Formula: C20H21ClN2O5 MolecularWeight: 404.84414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21ClN2O5/c1-3-14(15-7-5-4-6-8-15)12-22-19(24)13(2)28-20(25)16-9-10-17(21)18(11-16)23(26)27/h4-11,13-14H,3,12H2,1-2H3,(H,22,24)/t13-,14+/m0/s1