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

C10H11F2NO2 — CID 68718009

IUPAC(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
SMILESCc1ccc(F)c(C[C@H](N)C(=O)O)c1F
InChIInChI=1S/C10H11F2NO2/c1-5-2-3-7(11)6(9(5)12)4-8(13)10(14)15/h2-3,8H,4,13H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyIIGDCGWXCMGHPG-QMMMGPOBSA-N
MW215.20 g/mol
LogP1.23
Rot. Bonds3

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

(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid (PubChem CID 68718009) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
PubChem CID68718009
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
SMILESCc1ccc(F)c(C[C@H](N)C(=O)O)c1F
InChIInChI=1S/C10H11F2NO2/c1-5-2-3-7(11)6(9(5)12)4-8(13)10(14)15/h2-3,8H,4,13H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyIIGDCGWXCMGHPG-QMMMGPOBSA-N
XLogP1.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679519
(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 131883206
2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359427
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
(2S)-2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
CID 95604286
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid (CID 68718009) is (2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid is Cc1ccc(F)c(C[C@H](N)C(=O)O)c1F.
What is the InChIKey of (2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid?
The InChIKey is IIGDCGWXCMGHPG-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-5-2-3-7(11)6(9(5)12)4-8(13)10(14)15/h2-3,8H,4,13H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid?
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid has a molecular weight of 215.20 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid is sourced from PubChem (CID 68718009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).