3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid

C6H10F3NO4S — CID 81066675

IUPAC3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(CNS(=O)(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-4(2-5(11)12)3-10-15(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyLLQJNTGPQKDDRE-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.54
Rot. Bonds5

About 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid

3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 81066675) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID81066675
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(CNS(=O)(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-4(2-5(11)12)3-10-15(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyLLQJNTGPQKDDRE-UHFFFAOYSA-N
XLogP0.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid
CID 81066190
3-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 81067049
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
4-(azepan-1-ylsulfonylamino)-3-methylbutanoic acid
CID 81065684
4-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid
CID 114814766
3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 81072308
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid
CID 81065562
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066027
1-(trifluoromethylsulfonylamino)propan-2-yl prop-2-enoate
CID 134465567

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid (CID 81066675) is 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid is CC(CNS(=O)(=O)C(F)(F)F)CC(=O)O.
What is the InChIKey of 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is LLQJNTGPQKDDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-4(2-5(11)12)3-10-15(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid?
3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid has a molecular weight of 249.21 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 81066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).