2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid

C8H14F2N2O5S — CID 113303941

IUPAC2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C8H14F2N2O5S/c1-18(16,17)3-2-5(7(13)14)12-8(15)11-4-6(9)10/h5-6H,2-4H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyHRADMFYFNCYLCN-UHFFFAOYSA-N
MW288.27 g/mol
LogP-0.56
Rot. Bonds7

About 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid

2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid (PubChem CID 113303941) has the molecular formula C8H14F2N2O5S and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid
PubChem CID113303941
Molecular FormulaC8H14F2N2O5S
Molecular Weight288.27 g/mol
Exact Mass288.06
IUPAC Name2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C8H14F2N2O5S/c1-18(16,17)3-2-5(7(13)14)12-8(15)11-4-6(9)10/h5-6H,2-4H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyHRADMFYFNCYLCN-UHFFFAOYSA-N
XLogP-0.56
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic 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 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid (CID 113303941) is 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)NCC(F)F)C(=O)O.
What is the InChIKey of 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is HRADMFYFNCYLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O5S/c1-18(16,17)3-2-5(7(13)14)12-8(15)11-4-6(9)10/h5-6H,2-4H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid?
2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 288.27 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylcarbamoylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 113303941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).