2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid

C14H17F2NO4 — CID 119187526

IUPAC2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CCCOc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-14(2,13(19)20)17-12(18)4-3-7-21-11-6-5-9(15)8-10(11)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLLHZIGDEDRPTNE-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.10
Rot. Bonds7

About 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid

2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid (PubChem CID 119187526) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid
PubChem CID119187526
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CCCOc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-14(2,13(19)20)17-12(18)4-3-7-21-11-6-5-9(15)8-10(11)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLLHZIGDEDRPTNE-UHFFFAOYSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-4-(2,4-difluorophenoxy)butanamide;hydrochloride
CID 119605711
3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120700762
methyl 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-phenylacetate
CID 60609905
3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 64672095
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
CID 120515884
4-(2,4-difluorophenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120650673
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
CID 119172006
5-(2,4-difluorophenoxy)-2-ethyl-2-(ethylamino)pentanoic acid
CID 106806922
cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
CID 120675535
N-[2-(2,4-difluorophenoxy)ethyl]propanamide
CID 113102310
4-(2,4-difluorophenoxy)-2-methylbutan-2-ol
CID 79360243
CID 89282398
CID 89282398

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid (CID 119187526) is 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)CCCOc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid?
The InChIKey is LLHZIGDEDRPTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-14(2,13(19)20)17-12(18)4-3-7-21-11-6-5-9(15)8-10(11)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid?
2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid has a molecular weight of 301.29 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119187526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).