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

C13H16FNO3 — CID 120523636

IUPAC2-[2-(4-fluorophenyl)butanoylamino]propanoic acid
SMILESCCC(C(=O)NC(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-3-11(9-4-6-10(14)7-5-9)12(16)15-8(2)13(17)18/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCQKBAOBITSXTRK-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.91
Rot. Bonds5

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

2-[2-(4-fluorophenyl)butanoylamino]propanoic acid (PubChem CID 120523636) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)butanoylamino]propanoic acid
PubChem CID120523636
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[2-(4-fluorophenyl)butanoylamino]propanoic acid
SMILESCCC(C(=O)NC(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-3-11(9-4-6-10(14)7-5-9)12(16)15-8(2)13(17)18/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCQKBAOBITSXTRK-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120523263
(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid
CID 120692963
4-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120513410
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 120528828
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid
CID 119349017
3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
CID 120684395
(2S)-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-2-phenylbutanamide
CID 129358899
2-(4-fluorophenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112517412
3-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-phenylpropanamide
CID 81347787
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82313061

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)butanoylamino]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)butanoylamino]propanoic acid (CID 120523636) is 2-[2-(4-fluorophenyl)butanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)butanoylamino]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)butanoylamino]propanoic acid is CCC(C(=O)NC(C)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)butanoylamino]propanoic acid?
The InChIKey is CQKBAOBITSXTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-11(9-4-6-10(14)7-5-9)12(16)15-8(2)13(17)18/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(4-fluorophenyl)butanoylamino]propanoic acid?
2-[2-(4-fluorophenyl)butanoylamino]propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 120523636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).