2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid

C11H16F3NO5 — CID 82325866

IUPAC2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-3-6(2)8(9(18)19)15(5-4-7(16)17)10(20)11(12,13)14/h6,8H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyADYXCYUSVKKJDJ-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.35
Rot. Bonds7

About 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid

2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid (PubChem CID 82325866) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid
PubChem CID82325866
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Name2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-3-6(2)8(9(18)19)15(5-4-7(16)17)10(20)11(12,13)14/h6,8H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyADYXCYUSVKKJDJ-UHFFFAOYSA-N
XLogP1.35
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic 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-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid (CID 82325866) is 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid is CCC(C)C(C(=O)O)N(CCC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid?
The InChIKey is ADYXCYUSVKKJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5/c1-3-6(2)8(9(18)19)15(5-4-7(16)17)10(20)11(12,13)14/h6,8H,3-5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid?
2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid has a molecular weight of 299.25 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 82325866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).