3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid

C9H14F3NO5 — CID 103206088

IUPAC3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)COCC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO5/c1-8(17,2-7(15)16)4-13-6(14)3-18-5-9(10,11)12/h17H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyFMWGDFPMACIOCB-UHFFFAOYSA-N
MW273.21 g/mol
LogP-0.09
Rot. Bonds7

About 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid (PubChem CID 103206088) has the molecular formula C9H14F3NO5 and a molecular weight of 273.21 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
PubChem CID103206088
Molecular FormulaC9H14F3NO5
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Name3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)COCC(F)(F)F)CC(=O)O
InChIInChI=1S/C9H14F3NO5/c1-8(17,2-7(15)16)4-13-6(14)3-18-5-9(10,11)12/h17H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyFMWGDFPMACIOCB-UHFFFAOYSA-N
XLogP-0.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]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 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid (CID 103206088) is 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid is CC(O)(CNC(=O)COCC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
The InChIKey is FMWGDFPMACIOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5/c1-8(17,2-7(15)16)4-13-6(14)3-18-5-9(10,11)12/h17H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid has a molecular weight of 273.21 g/mol, XLogP of -0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 103206088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).