4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid

C11H13F2NO4S — CID 117473204

IUPAC4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc(F)c(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H13F2NO4S/c1-19(17,18)8-4-2-6(12)10(11(8)13)7(14)3-5-9(15)16/h2,4,7H,3,5,14H2,1H3,(H,15,16)
InChIKeyLUONADSLSMRJRQ-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.23
Rot. Bonds5

About 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid

4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid (PubChem CID 117473204) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid
PubChem CID117473204
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc(F)c(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H13F2NO4S/c1-19(17,18)8-4-2-6(12)10(11(8)13)7(14)3-5-9(15)16/h2,4,7H,3,5,14H2,1H3,(H,15,16)
InChIKeyLUONADSLSMRJRQ-UHFFFAOYSA-N
XLogP1.23
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
CID 117359447
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid
CID 117471187
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403420
4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid
CID 117396124
3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one
CID 117412070
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 117350314
4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid
CID 117115977

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid (CID 117473204) is 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid is CS(=O)(=O)c1ccc(F)c(C(N)CCC(=O)O)c1F.
What is the InChIKey of 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid?
The InChIKey is LUONADSLSMRJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-19(17,18)8-4-2-6(12)10(11(8)13)7(14)3-5-9(15)16/h2,4,7H,3,5,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid?
4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid has a molecular weight of 293.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 117473204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).