5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid

C14H17F2NO4 — CID 104682587

IUPAC5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)COc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-9(14(19)20)3-2-6-17-13(18)8-21-12-5-4-10(15)7-11(12)16/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDKOOXVLQIIRIME-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.96
Rot. Bonds8

About 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid

5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid (PubChem CID 104682587) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid
PubChem CID104682587
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)COc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-9(14(19)20)3-2-6-17-13(18)8-21-12-5-4-10(15)7-11(12)16/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDKOOXVLQIIRIME-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-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

Related Compounds

2-(2,4-difluorophenoxy)-N-(5-hydroxypentyl)acetamide
CID 107318520
3-[[2-(2,4-difluorophenoxy)acetyl]amino]propanoic acid
CID 43170635
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765
(2S)-3-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 107833775
(2R)-3-(2,4-difluorophenoxy)-2-methylpropanoic acid
CID 59456425
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80749171
2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077351
5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid
CID 104682442
2-amino-N-[3-(2,4-difluorophenoxy)propyl]propanamide
CID 112509123
5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
CID 115297841
2-(2,4-difluorophenoxy)-N'-methylacetohydrazide
CID 116820700
2-(2,4-difluorophenoxy)-N-(2-hydroxy-2,5-dimethylhexyl)acetamide
CID 111485139

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid (CID 104682587) is 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)COc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid?
The InChIKey is DKOOXVLQIIRIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-9(14(19)20)3-2-6-17-13(18)8-21-12-5-4-10(15)7-11(12)16/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid?
5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid has a molecular weight of 301.29 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).