[(2S,3S)-3-[(3,5-dinitrophenyl)carbonylamino]-1-methoxy-1-oxidanylidene-pentan-2-yl] 3,5-dinitrobenzoate

Systemtic Name: [(2S,3S)-3-[(3,5-dinitrophenyl)carbonylamino]-1-methoxy-1-oxidanylidene-pentan-2-yl] 3,5-dinitrobenzoate Openeye Name: [(1S,2S)-2-[(3,5-dinitrobenzoyl)amino]-1-methoxycarbonyl-butyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(2S,3S)-3-[[(3,5-dinitrophenyl)-oxomethyl]amino]-1-methoxy-1-oxopentan-2-yl] ester IUPAC Name: [(2S,3S)-3-[(3,5-dinitrobenzoyl)amino]-1-methoxy-1-oxopentan-2-yl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1S,2S)-1-carbomethoxy-2-[(3,5-dinitrobenzoyl)amino]butyl] ester Formula: C20H17N5O13 MolecularWeight: 535.37468

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H17N5O13/c1-3-16(21-18(26)10-4-12(22(29)30)8-13(5-10)23(31)32)17(20(28)37-2)38-19(27)11-6-14(24(33)34)9-15(7-11)25(35)36/h4-9,16-17H,3H2,1-2H3,(H,21,26)/t16-,17-/m0/s1