[(4S)-1-oxidanylidene-1-[(phenylmethyl)amino]octan-4-yl] 4-nitrobenzoate

Systemtic Name: [(4S)-1-oxidanylidene-1-[(phenylmethyl)amino]octan-4-yl] 4-nitrobenzoate Openeye Name: [(1S)-1-[3-(benzylamino)-3-oxo-propyl]pentyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(4S)-1-oxo-1-[(phenylmethyl)amino]octan-4-yl] ester IUPAC Name: [(4S)-1-(benzylamino)-1-oxooctan-4-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(1S)-1-[3-(benzylamino)-3-keto-propyl]pentyl] ester Formula: C22H26N2O5 MolecularWeight: 398.45224

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCC(=O)NCC1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CCCC[C@@H](CCC(=O)NCC1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C22H26N2O5/c1-2-3-9-20(14-15-21(25)23-16-17-7-5-4-6-8-17)29-22(26)18-10-12-19(13-11-18)24(27)28/h4-8,10-13,20H,2-3,9,14-16H2,1H3,(H,23,25)/t20-/m0/s1