3-(3,5-dinitro-2-oxidanyl-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Systemtic Name: 3-(3,5-dinitro-2-oxidanyl-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Openeye Name: 2-(tert-butoxycarbonylamino)-3-(2-hydroxy-3,5-dinitro-phenyl)propanoic acid CAS Name: 3-(2-hydroxy-3,5-dinitrophenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid IUPAC Name: 3-(2-hydroxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Traditional Name: 2-(tert-butoxycarbonylamino)-3-(2-hydroxy-3,5-dinitro-phenyl)propionic acid Formula: C14H17N3O9 MolecularWeight: 371.29948

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)NC(CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C14H17N3O9/c1-14(2,3)26-13(21)15-9(12(19)20)5-7-4-8(16(22)23)6-10(11(7)18)17(24)25/h4,6,9,18H,5H2,1-3H3,(H,15,21)(H,19,20)