3-(difluoromethylsulfonylamino)-2-methylpropanoic acid

C5H9F2NO4S — CID 62675169

IUPAC3-(difluoromethylsulfonylamino)-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C5H9F2NO4S/c1-3(4(9)10)2-8-13(11,12)5(6)7/h3,5,8H,2H2,1H3,(H,9,10)
InChIKeyLMSSMYIDKOBTBZ-UHFFFAOYSA-N
MW217.19 g/mol
LogP-0.15
Rot. Bonds5

About 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid

3-(difluoromethylsulfonylamino)-2-methylpropanoic acid (PubChem CID 62675169) has the molecular formula C5H9F2NO4S and a molecular weight of 217.19 g/mol. Its IUPAC name is 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(difluoromethylsulfonylamino)-2-methylpropanoic acid
PubChem CID62675169
Molecular FormulaC5H9F2NO4S
Molecular Weight217.19 g/mol
Exact Mass217.02
IUPAC Name3-(difluoromethylsulfonylamino)-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C5H9F2NO4S/c1-3(4(9)10)2-8-13(11,12)5(6)7/h3,5,8H,2H2,1H3,(H,9,10)
InChIKeyLMSSMYIDKOBTBZ-UHFFFAOYSA-N
XLogP-0.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid (CID 62675169) is 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid is CC(CNS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid?
The InChIKey is LMSSMYIDKOBTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO4S/c1-3(4(9)10)2-8-13(11,12)5(6)7/h3,5,8H,2H2,1H3,(H,9,10).
What are the key properties of 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid?
3-(difluoromethylsulfonylamino)-2-methylpropanoic acid has a molecular weight of 217.19 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 62675169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).