2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid

C6H10F3NO4S — CID 80540193

IUPAC2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(CCNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-4(5(11)12)2-3-10-15(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyZTXPVHFRASXHHB-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.54
Rot. Bonds5

About 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid

2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 80540193) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID80540193
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(CCNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-4(5(11)12)2-3-10-15(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyZTXPVHFRASXHHB-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

4-(Trifluoromethylsulfonylamino)butanoic acid
CID 21886430
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
2,2,2-Trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
CID 87783255
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonamide
CID 88453816
4-(Trifluoromethylsulfonyloxyamino)butanoic acid
CID 118203266
4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
2,2-Dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 175243592
4-(Difluoromethylsulfonylamino)butanoic acid
CID 28606633
(2R)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 28606732
(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 28606738
2-(Difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 43200283

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid (CID 80540193) is 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid is CC(CCNS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is ZTXPVHFRASXHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-4(5(11)12)2-3-10-15(13,14)6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid?
2-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 2-methyl-4-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 80540193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).