3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid

C6H10F3NO4S — CID 22359370

IUPAC3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-3(2)4(5(11)12)10-15(13,14)6(7,8)9/h3-4,10H,1-2H3,(H,11,12)
InChIKeyUJMLUEWCAMFOKZ-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.53
Rot. Bonds4

About 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid

3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 22359370) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID22359370
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-3(2)4(5(11)12)10-15(13,14)6(7,8)9/h3-4,10H,1-2H3,(H,11,12)
InChIKeyUJMLUEWCAMFOKZ-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methanesulfonamido-3-methylbutanoic acid
CID 10921435
N-trifluoromethanesulfonyl leucine
CID 61156557
(S)-Methyl 3-methyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183441
4-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 5247422
2-Amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 19011497
2-(Trifluoromethylsulfonylamino)propanoic acid
CID 43361292
3-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 43361323
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
(2S)-2-(trifluoromethanesulfonamido)propanoic acid
CID 61131271
N-(Trifluoromethylsulfonyl)-L-isoleucine
CID 61136297
(2S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 61173473
(2S)-2-(trifluoromethylsulfonylamino)butanoic acid
CID 81671204

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid (CID 22359370) is 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid is CC(C)C(NS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is UJMLUEWCAMFOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-3(2)4(5(11)12)10-15(13,14)6(7,8)9/h3-4,10H,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid?
3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid has a molecular weight of 249.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 22359370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).