3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid

C28H39NO4 — CID 67486020

IUPAC3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCc1ccc(OCCCCCCCc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H39NO4/c1-2-3-7-10-24-14-18-26(19-15-24)33-22-9-6-4-5-8-11-23-12-16-25(17-13-23)28(32)29-21-20-27(30)31/h12-19H,2-11,20-22H2,1H3,(H,29,32)(H,30,31)
InChIKeyQZUHCWBKNXWACG-UHFFFAOYSA-N
MW453.62 g/mol
LogP6.20
Rot. Bonds17

About 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid

3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid (PubChem CID 67486020) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
PubChem CID67486020
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCc1ccc(OCCCCCCCc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H39NO4/c1-2-3-7-10-24-14-18-26(19-15-24)33-22-9-6-4-5-8-11-23-12-16-25(17-13-23)28(32)29-21-20-27(30)31/h12-19H,2-11,20-22H2,1H3,(H,29,32)(H,30,31)
InChIKeyQZUHCWBKNXWACG-UHFFFAOYSA-N
XLogP6.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 67485973
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
4-butoxy-N-hexadecylbenzamide
CID 4936106
3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
CID 139715406
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid (CID 67486020) is 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid is CCCCCc1ccc(OCCCCCCCc2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid?
The InChIKey is QZUHCWBKNXWACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4/c1-2-3-7-10-24-14-18-26(19-15-24)33-22-9-6-4-5-8-11-23-12-16-25(17-13-23)28(32)29-21-20-27(30)31/h12-19H,2-11,20-22H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid?
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid has a molecular weight of 453.62 g/mol, XLogP of 6.20, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67486020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).