2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid

C12H15F2NO2 — CID 117359427

IUPAC2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(F)c(CC(N)C(=O)O)c1F
InChIInChI=1S/C12H15F2NO2/c1-6(2)7-3-4-9(13)8(11(7)14)5-10(15)12(16)17/h3-4,6,10H,5,15H2,1-2H3,(H,16,17)
InChIKeyMLGOIEYYENCFLW-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.04
Rot. Bonds4

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

2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid (PubChem CID 117359427) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
PubChem CID117359427
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(F)c(CC(N)C(=O)O)c1F
InChIInChI=1S/C12H15F2NO2/c1-6(2)7-3-4-9(13)8(11(7)14)5-10(15)12(16)17/h3-4,6,10H,5,15H2,1-2H3,(H,16,17)
InChIKeyMLGOIEYYENCFLW-UHFFFAOYSA-N
XLogP2.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 131883206
(2S)-2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
CID 95604286
(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
2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 84700094
2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359429
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 117381633
2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117328561
1-(2,3,6-trifluorophenyl)propan-2-amine
CID 55253455

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid (CID 117359427) is 2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(F)c(CC(N)C(=O)O)c1F.
What is the InChIKey of 2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid?
The InChIKey is MLGOIEYYENCFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-6(2)7-3-4-9(13)8(11(7)14)5-10(15)12(16)17/h3-4,6,10H,5,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid?
2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117359427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).