2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid

C12H15F2NO2 — CID 138535596

IUPAC2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid
SMILESCc1cc(F)c(F)c(C(C)C(N)C(=O)O)c1C
InChIInChI=1S/C12H15F2NO2/c1-5-4-8(13)10(14)9(6(5)2)7(3)11(15)12(16)17/h4,7,11H,15H2,1-3H3,(H,16,17)
InChIKeyUCZSBJHZLWZHAC-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.10
Rot. Bonds3

About 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid

2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid (PubChem CID 138535596) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid
PubChem CID138535596
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid
SMILESCc1cc(F)c(F)c(C(C)C(N)C(=O)O)c1C
InChIInChI=1S/C12H15F2NO2/c1-5-4-8(13)10(14)9(6(5)2)7(3)11(15)12(16)17/h4,7,11H,15H2,1-3H3,(H,16,17)
InChIKeyUCZSBJHZLWZHAC-UHFFFAOYSA-N
XLogP2.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid?
The IUPAC name of 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid (CID 138535596) is 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid.
What is the SMILES notation for 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid?
The canonical SMILES for 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid is Cc1cc(F)c(F)c(C(C)C(N)C(=O)O)c1C.
What is the InChIKey of 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid?
The InChIKey is UCZSBJHZLWZHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-5-4-8(13)10(14)9(6(5)2)7(3)11(15)12(16)17/h4,7,11H,15H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid?
2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-difluoro-5,6-dimethylphenyl)butanoic acid is sourced from PubChem (CID 138535596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).