3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid

C13H15F2NO4 — CID 64672095

IUPAC3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)COc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4/c1-13(2,6-12(18)19)16-11(17)7-20-10-4-3-8(14)5-9(10)15/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHEHMVTYUFZZCHP-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.71
Rot. Bonds6

About 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid

3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 64672095) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID64672095
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)COc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4/c1-13(2,6-12(18)19)16-11(17)7-20-10-4-3-8(14)5-9(10)15/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHEHMVTYUFZZCHP-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenoxy)-N'-methylacetohydrazide
CID 116820700
3-[[2-(2,4-difluorophenoxy)acetyl]amino]propanoic acid
CID 43170635
3-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64671122
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
N-(1-amino-2-methylpropan-2-yl)-2-(4-bromo-2-fluorophenoxy)acetamide
CID 119523767
2-(2-fluorophenoxy)-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100769314
2-(2,4-difluorophenoxy)-N-(4-fluorophenyl)acetamide
CID 580280
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80749171
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 64672867
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765
2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077351
2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid
CID 119187526

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid (CID 64672095) is 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)COc1ccc(F)cc1F.
What is the InChIKey of 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is HEHMVTYUFZZCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-13(2,6-12(18)19)16-11(17)7-20-10-4-3-8(14)5-9(10)15/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid?
3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64672095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).