3-(difluoromethylsulfonylamino)-3-methylbutanoic acid

C6H11F2NO4S — CID 64671383

IUPAC3-(difluoromethylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H11F2NO4S/c1-6(2,3-4(10)11)9-14(12,13)5(7)8/h5,9H,3H2,1-2H3,(H,10,11)
InChIKeyNSVOIVSLGNRVDB-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.38
Rot. Bonds5

About 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid

3-(difluoromethylsulfonylamino)-3-methylbutanoic acid (PubChem CID 64671383) has the molecular formula C6H11F2NO4S and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(difluoromethylsulfonylamino)-3-methylbutanoic acid
PubChem CID64671383
Molecular FormulaC6H11F2NO4S
Molecular Weight231.22 g/mol
Exact Mass231.04
IUPAC Name3-(difluoromethylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H11F2NO4S/c1-6(2,3-4(10)11)9-14(12,13)5(7)8/h5,9H,3H2,1-2H3,(H,10,11)
InChIKeyNSVOIVSLGNRVDB-UHFFFAOYSA-N
XLogP0.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-3-(trifluoromethylsulfonylamino)butanoic acid
CID 18630336
3-(Difluoromethylsulfonylamino)butanoic acid
CID 43359122
2-(Difluoromethylsulfonylamino)-2-methylpropanoic acid
CID 61262481
2-[(Difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid
CID 65220852
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
3,3,3-Trifluoro-2-(methanesulfonamido)-2-methylpropanoic acid
CID 79792041
2-(Difluoromethylsulfonylamino)-2-methylbutanoic acid
CID 79792378
2-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 79793310
2-(Difluoromethylsulfonylamino)-2-ethylbutanoic acid
CID 79806713

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid (CID 64671383) is 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid is CC(C)(CC(=O)O)NS(=O)(=O)C(F)F.
What is the InChIKey of 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is NSVOIVSLGNRVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO4S/c1-6(2,3-4(10)11)9-14(12,13)5(7)8/h5,9H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
3-(difluoromethylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 231.22 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 64671383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).