4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid

C24H31NO4 — CID 10157665

IUPAC4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCc1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C24H31NO4/c26-23(25-18-7-11-24(27)28)17-14-21-12-15-22(16-13-21)29-19-6-2-5-10-20-8-3-1-4-9-20/h1,3-4,8-9,12-13,15-16H,2,5-7,10-11,14,17-19H2,(H,25,26)(H,27,28)
InChIKeyOVKSVHXYFMRRRP-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.39
Rot. Bonds14

About 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid

4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid (PubChem CID 10157665) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid
PubChem CID10157665
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCc1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C24H31NO4/c26-23(25-18-7-11-24(27)28)17-14-21-12-15-22(16-13-21)29-19-6-2-5-10-20-8-3-1-4-9-20/h1,3-4,8-9,12-13,15-16H,2,5-7,10-11,14,17-19H2,(H,25,26)(H,27,28)
InChIKeyOVKSVHXYFMRRRP-UHFFFAOYSA-N
XLogP4.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.39
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

3-(4-methylphenyl)-N-(3-phenoxypropyl)propanamide
CID 10803968
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
N-[4-(4-fluorophenoxy)butyl]-3-(4-fluorophenyl)propanamide
CID 134056622
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
N-[2-(4-methylphenoxy)ethyl]-3-phenylpropanamide
CID 5227207
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
3-(4-methylphenyl)-N-[2-(3-phenoxypropanoylamino)ethyl]propanamide
CID 108542327
4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119182918

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid?
The IUPAC name of 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid (CID 10157665) is 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCc1ccc(OCCCCCc2ccccc2)cc1.
What is the InChIKey of 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid?
The InChIKey is OVKSVHXYFMRRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c26-23(25-18-7-11-24(27)28)17-14-21-12-15-22(16-13-21)29-19-6-2-5-10-20-8-3-1-4-9-20/h1,3-4,8-9,12-13,15-16H,2,5-7,10-11,14,17-19H2,(H,25,26)(H,27,28).
What are the key properties of 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid?
4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid is sourced from PubChem (CID 10157665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).