3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

C9H15F3N2O3 — CID 54899467

IUPAC3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-2-14(4-3-8(16)17)5-7(15)13-6-9(10,11)12/h2-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyYOLOGCLKUFJJOX-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.46
Rot. Bonds7

About 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (PubChem CID 54899467) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
PubChem CID54899467
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-2-14(4-3-8(16)17)5-7(15)13-6-9(10,11)12/h2-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyYOLOGCLKUFJJOX-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]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-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (CID 54899467) is 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is CCN(CCC(=O)O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The InChIKey is YOLOGCLKUFJJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-2-14(4-3-8(16)17)5-7(15)13-6-9(10,11)12/h2-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 54899467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).