2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid

C13H23F2NO4 — CID 107473822

IUPAC2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCOCC(F)F)C(=O)O
InChIInChI=1S/C13H23F2NO4/c1-13(2,3)6-9(12(18)19)7-16-11(17)4-5-20-8-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyHCYFEOSARNDJNI-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.91
Rot. Bonds9

About 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid

2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107473822) has the molecular formula C13H23F2NO4 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107473822
Molecular FormulaC13H23F2NO4
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Name2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCOCC(F)F)C(=O)O
InChIInChI=1S/C13H23F2NO4/c1-13(2,3)6-9(12(18)19)7-16-11(17)4-5-20-8-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyHCYFEOSARNDJNI-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic 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

4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
CID 107474192
N-(2-chloro-3-methoxypropyl)-3-(2,2-difluoroethoxy)propanamide
CID 103212347
3-(2,2-difluoroethoxy)-N-(3-ethyl-2-hydroxypentyl)propanamide
CID 103525105
methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate
CID 103492443
4,4-dimethyl-2-[[3-(propan-2-ylamino)propanoylamino]methyl]pentanoic acid
CID 107475566
N-(2-bromopentyl)-3-(2,2-difluoroethoxy)propanamide
CID 103212738
N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107156756
3-(2,2-difluoroethoxy)-N-prop-2-ynylpropanamide
CID 103211866
2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid
CID 103205780
N-(4-chloro-2-ethylbutyl)-3-(2,2-difluoroethoxy)propanamide
CID 103212435
3-(2,2-difluoroethoxy)-N-(5-hydroxy-2,2-dimethylpentyl)propanamide
CID 103526832
N-but-3-ynyl-3-(2,2-difluoroethoxy)propanamide
CID 103211869

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid (CID 107473822) is 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)CCOCC(F)F)C(=O)O.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is HCYFEOSARNDJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO4/c1-13(2,3)6-9(12(18)19)7-16-11(17)4-5-20-8-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107473822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).