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

C9H9F2NO3 — CID 131883206

IUPAC(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1c(F)ccc(O)c1F)C(=O)O
InChIInChI=1S/C9H9F2NO3/c10-5-1-2-7(13)8(11)4(5)3-6(12)9(14)15/h1-2,6,13H,3,12H2,(H,14,15)/t6-/m0/s1
InChIKeyLWKSADQYOHQWDQ-LURJTMIESA-N
MW217.17 g/mol
LogP0.62
Rot. Bonds3

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

(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid (PubChem CID 131883206) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
PubChem CID131883206
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1c(F)ccc(O)c1F)C(=O)O
InChIInChI=1S/C9H9F2NO3/c10-5-1-2-7(13)8(11)4(5)3-6(12)9(14)15/h1-2,6,13H,3,12H2,(H,14,15)/t6-/m0/s1
InChIKeyLWKSADQYOHQWDQ-LURJTMIESA-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

Analyze (2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359427
2-amino-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoic acid
CID 155926335
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679519
(2S)-2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
CID 95604286
2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid
CID 90411427
2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
CID 117441558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid (CID 131883206) is (2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid is N[C@@H](Cc1c(F)ccc(O)c1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid?
The InChIKey is LWKSADQYOHQWDQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H9F2NO3/c10-5-1-2-7(13)8(11)4(5)3-6(12)9(14)15/h1-2,6,13H,3,12H2,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid?
(2S)-2-amino-3-(2,6-difluoro-3-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-(2,6-difluoro-3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 131883206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).