trifluoromethylsulfonyl 2-amino-3-methylbutanoate

C6H10F3NO4S — CID 134261170

IUPACtrifluoromethylsulfonyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-3(2)4(10)5(11)14-15(12,13)6(7,8)9/h3-4H,10H2,1-2H3
InChIKeyJBMFZHNPAARULY-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.36
Rot. Bonds3

About trifluoromethylsulfonyl 2-amino-3-methylbutanoate

trifluoromethylsulfonyl 2-amino-3-methylbutanoate (PubChem CID 134261170) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is trifluoromethylsulfonyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 2-amino-3-methylbutanoate
PubChem CID134261170
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Nametrifluoromethylsulfonyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c1-3(2)4(10)5(11)14-15(12,13)6(7,8)9/h3-4H,10H2,1-2H3
InChIKeyJBMFZHNPAARULY-UHFFFAOYSA-N
XLogP0.36
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(S)-Methyl 3-methyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183441
Valine trifluoroacetate
CID 129802650
(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate
CID 6992670
(2S,3R)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate
CID 6992672
(2R,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate
CID 6992674
(2R,3R)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate
CID 6992676
(R)-Methyl 2-(trifluoromethylsulfonamido)butanoate
CID 72183462
(S)-Methyl 2-(trifluoromethylsulfonamido)butanoate
CID 72183469
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
(2S)-2-(trifluoromethylsulfonylamino)butanoic acid
CID 81671204
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid
CID 87148153

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 2-amino-3-methylbutanoate?
The IUPAC name of trifluoromethylsulfonyl 2-amino-3-methylbutanoate (CID 134261170) is trifluoromethylsulfonyl 2-amino-3-methylbutanoate.
What is the SMILES notation for trifluoromethylsulfonyl 2-amino-3-methylbutanoate?
The canonical SMILES for trifluoromethylsulfonyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl 2-amino-3-methylbutanoate?
The InChIKey is JBMFZHNPAARULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-3(2)4(10)5(11)14-15(12,13)6(7,8)9/h3-4H,10H2,1-2H3.
What are the key properties of trifluoromethylsulfonyl 2-amino-3-methylbutanoate?
trifluoromethylsulfonyl 2-amino-3-methylbutanoate has a molecular weight of 249.21 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 134261170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).