2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

C9H14F3NO4 — CID 62674959

IUPAC2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESCC(CNC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-6(8(15)16)4-13-7(14)2-3-17-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyWNENVBJFVLUKPJ-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.79
Rot. Bonds7

About 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (PubChem CID 62674959) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
PubChem CID62674959
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESCC(CNC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-6(8(15)16)4-13-7(14)2-3-17-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyWNENVBJFVLUKPJ-UHFFFAOYSA-N
XLogP0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]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 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (CID 62674959) is 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is CC(CNC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The InChIKey is WNENVBJFVLUKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-6(8(15)16)4-13-7(14)2-3-17-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid has a molecular weight of 257.21 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 62674959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).