3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid

C8H13F3N2O5S — CID 79801186

IUPAC3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCCS(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O5S/c1-7(5(14)15,8(9,10)11)13-6(16)12-3-4-19(2,17)18/h3-4H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyJLWKVLJZWHEXGM-UHFFFAOYSA-N
MW306.26 g/mol
LogP-0.26
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid (PubChem CID 79801186) has the molecular formula C8H13F3N2O5S and a molecular weight of 306.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
PubChem CID79801186
Molecular FormulaC8H13F3N2O5S
Molecular Weight306.26 g/mol
Exact Mass306.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCCS(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O5S/c1-7(5(14)15,8(9,10)11)13-6(16)12-3-4-19(2,17)18/h3-4H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyJLWKVLJZWHEXGM-UHFFFAOYSA-N
XLogP-0.26
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid (CID 79801186) is 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid is CC(NC(=O)NCCS(C)(=O)=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid?
The InChIKey is JLWKVLJZWHEXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O5S/c1-7(5(14)15,8(9,10)11)13-6(16)12-3-4-19(2,17)18/h3-4H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid has a molecular weight of 306.26 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79801186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).