4-(difluoromethylsulfonylamino)-3-methylbutanoic acid

C6H11F2NO4S — CID 81066547

IUPAC4-(difluoromethylsulfonylamino)-3-methylbutanoic acid
SMILESCC(CNS(=O)(=O)C(F)F)CC(=O)O
InChIInChI=1S/C6H11F2NO4S/c1-4(2-5(10)11)3-9-14(12,13)6(7)8/h4,6,9H,2-3H2,1H3,(H,10,11)
InChIKeyQBDUCNURIVCVKF-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.24
Rot. Bonds6

About 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid

4-(difluoromethylsulfonylamino)-3-methylbutanoic acid (PubChem CID 81066547) has the molecular formula C6H11F2NO4S and a molecular weight of 231.22 g/mol. Its IUPAC name is 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(difluoromethylsulfonylamino)-3-methylbutanoic acid
PubChem CID81066547
Molecular FormulaC6H11F2NO4S
Molecular Weight231.22 g/mol
Exact Mass231.04
IUPAC Name4-(difluoromethylsulfonylamino)-3-methylbutanoic acid
SMILESCC(CNS(=O)(=O)C(F)F)CC(=O)O
InChIInChI=1S/C6H11F2NO4S/c1-4(2-5(10)11)3-9-14(12,13)6(7)8/h4,6,9H,2-3H2,1H3,(H,10,11)
InChIKeyQBDUCNURIVCVKF-UHFFFAOYSA-N
XLogP0.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-(Trifluoromethylsulfonylamino)butanoic acid
CID 21886430
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
2,2,2-Trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
CID 87783255
4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
2,2-Dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 175243592
4-(Difluoromethylsulfonylamino)butanoic acid
CID 28606633
(2R)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 28606732
(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 28606738
2-(Difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 43200283
3-(Difluoromethylsulfonylamino)-2-methylpropanoic acid
CID 62675169

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid (CID 81066547) is 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid is CC(CNS(=O)(=O)C(F)F)CC(=O)O.
What is the InChIKey of 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is QBDUCNURIVCVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO4S/c1-4(2-5(10)11)3-9-14(12,13)6(7)8/h4,6,9H,2-3H2,1H3,(H,10,11).
What are the key properties of 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
4-(difluoromethylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 231.22 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 81066547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).