[(3S,5S)-5-(phenylmethoxycarbonylamino)hex-1-en-3-yl] 3,5-dinitrobenzoate

Systemtic Name: [(3S,5S)-5-(phenylmethoxycarbonylamino)hex-1-en-3-yl] 3,5-dinitrobenzoate Openeye Name: [(1S,3S)-3-(benzyloxycarbonylamino)-1-vinyl-butyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(3S,5S)-5-(phenylmethoxycarbonylamino)hex-1-en-3-yl] ester IUPAC Name: [(3S,5S)-5-(phenylmethoxycarbonylamino)hex-1-en-3-yl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1S)-1-[(2S)-2-(benzyloxycarbonylamino)propyl]allyl] ester Formula: C21H21N3O8 MolecularWeight: 443.40674

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(C=C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2

Isomeric SMILES

C[C@@H](C[C@@H](C=C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H21N3O8/c1-3-19(9-14(2)22-21(26)31-13-15-7-5-4-6-8-15)32-20(25)16-10-17(23(27)28)12-18(11-16)24(29)30/h3-8,10-12,14,19H,1,9,13H2,2H3,(H,22,26)/t14-,19+/m0/s1