2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid

C12H15F2NO3 — CID 64719345

IUPAC2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO3/c1-7(6-12(2,15)11(16)17)18-8-3-4-9(13)10(14)5-8/h3-5,7H,6,15H2,1-2H3,(H,16,17)
InChIKeyWHQQUKXPNIJGCF-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.92
Rot. Bonds5

About 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid

2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid (PubChem CID 64719345) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
PubChem CID64719345
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO3/c1-7(6-12(2,15)11(16)17)18-8-3-4-9(13)10(14)5-8/h3-5,7H,6,15H2,1-2H3,(H,16,17)
InChIKeyWHQQUKXPNIJGCF-UHFFFAOYSA-N
XLogP1.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate
CID 64721123
2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
CID 64720679
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
2-(3,4-difluorophenoxy)propan-1-amine;hydrochloride
CID 86262702
methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate
CID 129388633
2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 119187453
2-(3,4-difluorophenoxy)-N-methylpropan-1-amine
CID 62485369
2-amino-2-methyl-4-(3-methyl-4-propan-2-ylphenoxy)pentanamide
CID 64706427
2-(3,4-difluorophenoxy)-N-ethylpropan-1-amine
CID 62485370
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-(3,4-difluorophenoxy)pentan-3-one
CID 64869123
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid?
The IUPAC name of 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid (CID 64719345) is 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid?
The canonical SMILES for 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid is CC(CC(C)(N)C(=O)O)Oc1ccc(F)c(F)c1.
What is the InChIKey of 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid?
The InChIKey is WHQQUKXPNIJGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-7(6-12(2,15)11(16)17)18-8-3-4-9(13)10(14)5-8/h3-5,7H,6,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid?
2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid is sourced from PubChem (CID 64719345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).