4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid

C13H16FNO4 — CID 58757080

IUPAC4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COCc1ccc(F)cc1
InChIInChI=1S/C13H16FNO4/c14-11-5-3-10(4-6-11)8-19-9-12(16)15-7-1-2-13(17)18/h3-6H,1-2,7-9H2,(H,15,16)(H,17,18)
InChIKeyXNFZIXVVTGUGDI-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.32
Rot. Bonds8

About 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid

4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid (PubChem CID 58757080) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid
PubChem CID58757080
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COCc1ccc(F)cc1
InChIInChI=1S/C13H16FNO4/c14-11-5-3-10(4-6-11)8-19-9-12(16)15-7-1-2-13(17)18/h3-6H,1-2,7-9H2,(H,15,16)(H,17,18)
InChIKeyXNFZIXVVTGUGDI-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid (CID 58757080) is 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)COCc1ccc(F)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid?
The InChIKey is XNFZIXVVTGUGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c14-11-5-3-10(4-6-11)8-19-9-12(16)15-7-1-2-13(17)18/h3-6H,1-2,7-9H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid?
4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 58757080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).