2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H19F2NO5 — CID 10782709

IUPAC2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C15H19F2NO5/c1-14(2,3)23-13(21)18-11(15(16,17)12(19)20)9-5-7-10(22-4)8-6-9/h5-8,11H,1-4H3,(H,18,21)(H,19,20)
InChIKeyFPSYCWMNICOGRT-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.98
Rot. Bonds5

About 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 10782709) has the molecular formula C15H19F2NO5 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID10782709
Molecular FormulaC15H19F2NO5
Molecular Weight331.32 g/mol
Exact Mass331.12
IUPAC Name2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C15H19F2NO5/c1-14(2,3)23-13(21)18-11(15(16,17)12(19)20)9-5-7-10(22-4)8-6-9/h5-8,11H,1-4H3,(H,18,21)(H,19,20)
InChIKeyFPSYCWMNICOGRT-UHFFFAOYSA-N
XLogP2.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 10782709) is 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(C(NC(=O)OC(C)(C)C)C(F)(F)C(=O)O)cc1.
What is the InChIKey of 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FPSYCWMNICOGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO5/c1-14(2,3)23-13(21)18-11(15(16,17)12(19)20)9-5-7-10(22-4)8-6-9/h5-8,11H,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 331.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 10782709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).