2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid

C8H12F3NO5S — CID 64914335

IUPAC2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
SMILESCC(CS(=O)(=O)CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO5S/c1-5(7(14)15)2-18(16,17)3-6(13)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyHSOAPLGGYVMJLO-UHFFFAOYSA-N
MW291.25 g/mol
LogP-0.20
Rot. Bonds6

About 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid

2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid (PubChem CID 64914335) has the molecular formula C8H12F3NO5S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
PubChem CID64914335
Molecular FormulaC8H12F3NO5S
Molecular Weight291.25 g/mol
Exact Mass291.04
IUPAC Name2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
SMILESCC(CS(=O)(=O)CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO5S/c1-5(7(14)15)2-18(16,17)3-6(13)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyHSOAPLGGYVMJLO-UHFFFAOYSA-N
XLogP-0.20
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
The IUPAC name of 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid (CID 64914335) is 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
The canonical SMILES for 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid is CC(CS(=O)(=O)CC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
The InChIKey is HSOAPLGGYVMJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO5S/c1-5(7(14)15)2-18(16,17)3-6(13)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid has a molecular weight of 291.25 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid is sourced from PubChem (CID 64914335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).