7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid

C17H24FNO3 — CID 119227583

IUPAC7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid
SMILESCC(CC(=O)NCCCCCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H24FNO3/c1-13(14-7-9-15(18)10-8-14)12-16(20)19-11-5-3-2-4-6-17(21)22/h7-10,13H,2-6,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyXTTYWNKMYGJZMI-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.47
Rot. Bonds10

About 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid

7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid (PubChem CID 119227583) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid
PubChem CID119227583
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid
SMILESCC(CC(=O)NCCCCCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H24FNO3/c1-13(14-7-9-15(18)10-8-14)12-16(20)19-11-5-3-2-4-6-17(21)22/h7-10,13H,2-6,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyXTTYWNKMYGJZMI-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R)-3-(4-fluorophenyl)butanoyl]amino]butanoic acid
CID 99849251
3-(4-fluorophenyl)-N-(3-hydroxypropyl)butanamide
CID 110901174
6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042
N-(3-cyclopentylpropyl)-3-(4-fluorophenyl)butanamide
CID 55923475
ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate
CID 94800030
N-[2-(4-fluorophenyl)ethyl]-3-phenylbutanamide
CID 2914347
6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
CID 54867660
3-(4-aminophenyl)-N-(5-hydroxypentyl)butanamide
CID 107317608
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(4-fluorophenyl)butanamide
CID 55952744
6-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 43352869
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
4-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120513410

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid?
The IUPAC name of 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid (CID 119227583) is 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid.
What is the SMILES notation for 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid?
The canonical SMILES for 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid is CC(CC(=O)NCCCCCCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid?
The InChIKey is XTTYWNKMYGJZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-13(14-7-9-15(18)10-8-14)12-16(20)19-11-5-3-2-4-6-17(21)22/h7-10,13H,2-6,11-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid?
7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid has a molecular weight of 309.38 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid is sourced from PubChem (CID 119227583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).