3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid

C13H15F2NO4 — CID 61007298

IUPAC3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)COc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4/c1-2-16(6-5-13(18)19)12(17)8-20-11-4-3-9(14)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyABQRWDFEVGLHDA-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.67
Rot. Bonds7

About 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid

3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid (PubChem CID 61007298) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
PubChem CID61007298
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)COc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4/c1-2-16(6-5-13(18)19)12(17)8-20-11-4-3-9(14)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyABQRWDFEVGLHDA-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2,4-difluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190401
3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid
CID 119191723
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
CID 54900985
3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 61007797
N,N-diethyl-2-(2-fluorophenoxy)acetamide
CID 2178411
3-[[2-(2,4-difluorophenoxy)acetyl]amino]propanoic acid
CID 43170635
2-[2-(2-aminoethyl)-4-fluorophenoxy]-N,N-diethylacetamide
CID 107700208
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
N,N-diethyl-2-(5-fluoro-2-methylphenoxy)acetamide
CID 102975425
methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate
CID 60736752
N-(2-aminoethyl)-2-(2,4-difluorophenoxy)-N-(2-phenylethyl)acetamide
CID 120886664
3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid
CID 61006801

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid (CID 61007298) is 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)COc1ccc(F)cc1F.
What is the InChIKey of 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid?
The InChIKey is ABQRWDFEVGLHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-2-16(6-5-13(18)19)12(17)8-20-11-4-3-9(14)7-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid?
3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61007298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).