3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid

C9H9F2NO3 — CID 53417356

IUPAC3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)cc(F)c1O
InChIInChI=1S/C9H9F2NO3/c10-4-1-5(7(12)3-8(13)14)9(15)6(11)2-4/h1-2,7,15H,3,12H2,(H,13,14)
InChIKeyJQBRAFTUXXZQOT-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.14
Rot. Bonds3

About 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid

3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid (PubChem CID 53417356) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
PubChem CID53417356
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)cc(F)c1O
InChIInChI=1S/C9H9F2NO3/c10-4-1-5(7(12)3-8(13)14)9(15)6(11)2-4/h1-2,7,15H,3,12H2,(H,13,14)
InChIKeyJQBRAFTUXXZQOT-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid
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3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
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(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid
CID 117319083
2-[(1S)-1-aminoethyl]-4,6-difluorophenol
CID 55255860
2-[(1R)-1-aminoethyl]-4,6-difluorophenol
CID 130688365
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 85057067

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid (CID 53417356) is 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid is NC(CC(=O)O)c1cc(F)cc(F)c1O.
What is the InChIKey of 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid?
The InChIKey is JQBRAFTUXXZQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c10-4-1-5(7(12)3-8(13)14)9(15)6(11)2-4/h1-2,7,15H,3,12H2,(H,13,14).
What are the key properties of 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid?
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid has a molecular weight of 217.17 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 53417356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).