2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid

C6H10F3NO4S — CID 87537734

IUPAC2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid
SMILESCC(C)(CNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-5(2,4(11)12)3-10-15(13,14)6(7,8)9/h10H,3H2,1-2H3,(H,11,12)
InChIKeyDYJWIDVPTGWZLU-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.54
Rot. Bonds4

About 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid

2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid (PubChem CID 87537734) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid
PubChem CID87537734
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid
SMILESCC(C)(CNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO4S/c1-5(2,4(11)12)3-10-15(13,14)6(7,8)9/h10H,3H2,1-2H3,(H,11,12)
InChIKeyDYJWIDVPTGWZLU-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Trifluoromethanesulfonamido)propanoic acid
CID 15673148
Methyl 2,2-dimethyl-3-{[(trifluoromethyl)sulfonyl]amino}propanoate
CID 86608476
3-(1,1,2,2,3-Pentafluoropropylsulfonylamino)propanoic acid
CID 130374949
2-Fluoro-3-(methanesulfonamido)propanoic acid
CID 177752562
3-(Difluoromethylsulfonylamino)propanoic acid
CID 28606616
3-(Trifluoromethylsulfonylamino)butanoic acid
CID 43172959
3-(Difluoromethylsulfonylamino)-2-methylpropanoic acid
CID 62675169
2-Methyl-3-(trifluoromethylsulfonylamino)propanoic acid
CID 62675701
2-[(Trifluoromethylsulfonylamino)methyl]butanoic acid
CID 65222297
2-Methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
CID 81943009
2-[(Difluoromethylsulfonylamino)methyl]-2-methylbutanoic acid
CID 81943148
2,2-Dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83067810

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid (CID 87537734) is 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid is CC(C)(CNS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid?
The InChIKey is DYJWIDVPTGWZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c1-5(2,4(11)12)3-10-15(13,14)6(7,8)9/h10H,3H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid?
2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid has a molecular weight of 249.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoic acid is sourced from PubChem (CID 87537734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).