3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid

C6H10F3NO4S — CID 18630336

IUPAC3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-5(2,3-4(11)12)10-15(13,14)6(7,8)9/h10H,3H2,1-2H3,(H,11,12)
InChIKeyZZBVILYFMPCCGQ-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.68
Rot. Bonds4

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

3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 18630336) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID18630336
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-5(2,3-4(11)12)10-15(13,14)6(7,8)9/h10H,3H2,1-2H3,(H,11,12)
InChIKeyZZBVILYFMPCCGQ-UHFFFAOYSA-N
XLogP0.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoic acid
CID 71560124
2-Methyl-N-[(trifluoromethyl)sulfonyl]alanine
CID 23236625
3-Methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 18630272
3-(Trifluoromethylsulfonylamino)butanoic acid
CID 43172959
3-(Difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 64671383
3-Methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
CID 65221062
2-[(Difluoromethylsulfonylamino)methyl]butanoic acid
CID 65222288
2-[(Trifluoromethylsulfonylamino)methyl]butanoic acid
CID 65222297
3-(Difluoromethylsulfonylamino)-2,2,3-trimethylbutanoic acid
CID 65266264
2,2,3-Trimethyl-3-(trifluoromethylsulfonylamino)butanoic acid
CID 65266598
2-(Difluoromethylsulfonylamino)-2-methylbutanoic acid
CID 79792378
2-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 79793310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid (CID 18630336) is 3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid is CC(C)(CC(=O)O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is ZZBVILYFMPCCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-5(2,3-4(11)12)10-15(13,14)6(7,8)9/h10H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid?
3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid has a molecular weight of 249.21 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 18630336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).