3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid

C8H14F3NO4S — CID 103252882

IUPAC3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid
SMILESCC(CS(C)(=O)=O)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-5(4-17(2,15)16)12-3-6(7(13)14)8(9,10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyWUQLLGNZLFNEIO-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.27
Rot. Bonds6

About 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid (PubChem CID 103252882) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid
PubChem CID103252882
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid
SMILESCC(CS(C)(=O)=O)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-5(4-17(2,15)16)12-3-6(7(13)14)8(9,10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyWUQLLGNZLFNEIO-UHFFFAOYSA-N
XLogP0.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic 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 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid (CID 103252882) is 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid is CC(CS(C)(=O)=O)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid?
The InChIKey is WUQLLGNZLFNEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-5(4-17(2,15)16)12-3-6(7(13)14)8(9,10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid is sourced from PubChem (CID 103252882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).