3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid

C9H9F2NO3 — CID 84785065

IUPAC3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)ccc(O)c1F
InChIInChI=1S/C9H9F2NO3/c10-5-1-2-6(13)8(11)7(5)4(3-12)9(14)15/h1-2,4,13H,3,12H2,(H,14,15)
InChIKeyAFLWEDLPRPWPNG-UHFFFAOYSA-N
MW217.17 g/mol
LogP0.80
Rot. Bonds3

About 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid

3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid (PubChem CID 84785065) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
PubChem CID84785065
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)ccc(O)c1F
InChIInChI=1S/C9H9F2NO3/c10-5-1-2-6(13)8(11)7(5)4(3-12)9(14)15/h1-2,4,13H,3,12H2,(H,14,15)
InChIKeyAFLWEDLPRPWPNG-UHFFFAOYSA-N
XLogP0.80
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117364248
3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid
CID 117477821
3-amino-2-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 82607416
3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid
CID 117352563
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
3-amino-2-(6-fluoro-1-benzofuran-7-yl)propanoic acid
CID 117319085
3-amino-2-(2-chloro-6-fluoro-4-hydroxyphenyl)propanoic acid
CID 84796511
3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117116283
(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 131883206

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid (CID 84785065) is 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid is NCC(C(=O)O)c1c(F)ccc(O)c1F.
What is the InChIKey of 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid?
The InChIKey is AFLWEDLPRPWPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c10-5-1-2-6(13)8(11)7(5)4(3-12)9(14)15/h1-2,4,13H,3,12H2,(H,14,15).
What are the key properties of 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid?
3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid has a molecular weight of 217.17 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 84785065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).