2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid

C13H16FNO4 — CID 43355187

IUPAC2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
SMILESCC(NC(=O)CCCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-9(13(17)18)15-12(16)3-2-8-19-11-6-4-10(14)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFSKRLZQXXFJORN-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.57
Rot. Bonds7

About 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid

2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid (PubChem CID 43355187) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
PubChem CID43355187
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
SMILESCC(NC(=O)CCCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-9(13(17)18)15-12(16)3-2-8-19-11-6-4-10(14)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyFSKRLZQXXFJORN-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.57
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

methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
CID 61153383
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]propanoic acid
CID 92918438
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-phenoxybutanamide
CID 94330096
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084
3-(4-fluorophenoxy)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43060182
2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid
CID 53263869
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid?
The IUPAC name of 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid (CID 43355187) is 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid?
The canonical SMILES for 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid is CC(NC(=O)CCCOc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid?
The InChIKey is FSKRLZQXXFJORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-9(13(17)18)15-12(16)3-2-8-19-11-6-4-10(14)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid?
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid is sourced from PubChem (CID 43355187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).