2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C9H14F3NO4 — CID 79792288

IUPAC2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOCCC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-17-5-4-6(14)13-8(2,7(15)16)9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQUZXBBXKKOMOGM-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.93
Rot. Bonds6

About 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79792288) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79792288
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOCCC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-17-5-4-6(14)13-8(2,7(15)16)9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQUZXBBXKKOMOGM-UHFFFAOYSA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic 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-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79792288) is 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCOCCC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QUZXBBXKKOMOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-3-17-5-4-6(14)13-8(2,7(15)16)9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 257.21 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79792288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).