4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid

C8H10F3NO5 — CID 88768629

IUPAC4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid
SMILESCC(NC(=O)CC(C(=O)O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO5/c1-3(6(14)15)12-5(13)2-4(7(16)17)8(9,10)11/h3-4H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyOSAPKESLTYNOFD-UHFFFAOYSA-N
MW257.16 g/mol
LogP0.23
Rot. Bonds5

About 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid

4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid (PubChem CID 88768629) has the molecular formula C8H10F3NO5 and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid
PubChem CID88768629
Molecular FormulaC8H10F3NO5
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Name4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid
SMILESCC(NC(=O)CC(C(=O)O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO5/c1-3(6(14)15)12-5(13)2-4(7(16)17)8(9,10)11/h3-4H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyOSAPKESLTYNOFD-UHFFFAOYSA-N
XLogP0.23
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic 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 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid (CID 88768629) is 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid is CC(NC(=O)CC(C(=O)O)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid?
The InChIKey is OSAPKESLTYNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO5/c1-3(6(14)15)12-5(13)2-4(7(16)17)8(9,10)11/h3-4H,2H2,1H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid?
4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid has a molecular weight of 257.16 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 88768629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).