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

C10H16F3NO4 — CID 64671724

IUPAC3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-9(2,5-8(16)17)14-7(15)3-4-18-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKQRRMVMPJAPXKH-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.32
Rot. Bonds7

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

3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (PubChem CID 64671724) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
PubChem CID64671724
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-9(2,5-8(16)17)14-7(15)3-4-18-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKQRRMVMPJAPXKH-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]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

Related Compounds

But-2-yl N-trifluoroacetyl-3-methyl-3-amino-butanoate
CID 592957
Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-3-methylbutanoate
CID 53872797
3-[(3-Ethoxy-3-oxopropanoyl)amino]-3-(trifluoromethyl)pentanoic acid
CID 57056020
3-[(3-Ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid
CID 88504083
2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
CID 61261166
4-Methyl-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
CID 62044377
3-Methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 64672558
3-Methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 64673267
2-[[3-(2,2,2-Trifluoroethoxy)propanoylamino]methyl]butanoic acid
CID 65220228
2,2,3-Trimethyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 65261162
2-(3-Ethoxypropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792288
2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 79793166

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (CID 64671724) is 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is CC(C)(CC(=O)O)NC(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The InChIKey is KQRRMVMPJAPXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-9(2,5-8(16)17)14-7(15)3-4-18-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid has a molecular weight of 271.23 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 64671724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).