(2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid

C9H9F2NO3 — CID 46863882

IUPAC(2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(O)c(F)c1F)C(=O)O
InChIInChI=1S/C9H9F2NO3/c10-7-4(3-5(12)9(14)15)1-2-6(13)8(7)11/h1-2,5,13H,3,12H2,(H,14,15)/t5-/m0/s1
InChIKeyXWNMQLVJIYFCFZ-YFKPBYRVSA-N
MW217.17 g/mol
LogP0.62
Rot. Bonds3

About (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid

(2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid (PubChem CID 46863882) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid
PubChem CID46863882
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name(2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(O)c(F)c1F)C(=O)O
InChIInChI=1S/C9H9F2NO3/c10-7-4(3-5(12)9(14)15)1-2-6(13)8(7)11/h1-2,5,13H,3,12H2,(H,14,15)/t5-/m0/s1
InChIKeyXWNMQLVJIYFCFZ-YFKPBYRVSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid (CID 46863882) is (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid is N[C@@H](Cc1ccc(O)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid?
The InChIKey is XWNMQLVJIYFCFZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9F2NO3/c10-7-4(3-5(12)9(14)15)1-2-6(13)8(7)11/h1-2,5,13H,3,12H2,(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid?
(2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid has a molecular weight of 217.17 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 46863882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).