3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H19N3O9 — CID 10572127

IUPAC3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1c(CC(NC(=O)OC(C)(C)C)C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O9/c1-15(2,3)27-14(21)16-10(13(19)20)6-8-5-9(17(22)23)7-11(18(24)25)12(8)26-4/h5,7,10H,6H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyLTFYGPSKMYCUMC-UHFFFAOYSA-N
MW385.33 g/mol
LogP2.03
Rot. Bonds7

About 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 10572127) has the molecular formula C15H19N3O9 and a molecular weight of 385.33 g/mol. Its IUPAC name is 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID10572127
Molecular FormulaC15H19N3O9
Molecular Weight385.33 g/mol
Exact Mass385.11
IUPAC Name3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1c(CC(NC(=O)OC(C)(C)C)C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O9/c1-15(2,3)27-14(21)16-10(13(19)20)6-8-5-9(17(22)23)7-11(18(24)25)12(8)26-4/h5,7,10H,6H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyLTFYGPSKMYCUMC-UHFFFAOYSA-N
XLogP2.03
TPSA171.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
3-(5-tert-butyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881294
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881288
3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880782
(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid
CID 157342514
(2R)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91844872
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-nitronaphthalen-2-yl)propanoic acid
CID 170880797
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3367519

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 10572127) is 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1c(CC(NC(=O)OC(C)(C)C)C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is LTFYGPSKMYCUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O9/c1-15(2,3)27-14(21)16-10(13(19)20)6-8-5-9(17(22)23)7-11(18(24)25)12(8)26-4/h5,7,10H,6H2,1-4H3,(H,16,21)(H,19,20).
What are the key properties of 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 385.33 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 10572127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).