3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid

C31H37NO4 — CID 67485040

IUPAC3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
SMILESCCCCCc1ccc(-c2ccc(OCCCCc3ccc(C(=O)NCCC(=O)O)cc3)cc2)cc1
InChIInChI=1S/C31H37NO4/c1-2-3-4-7-24-9-13-26(14-10-24)27-17-19-29(20-18-27)36-23-6-5-8-25-11-15-28(16-12-25)31(35)32-22-21-30(33)34/h9-20H,2-8,21-23H2,1H3,(H,32,35)(H,33,34)
InChIKeyAWGYZBYRDKKRRU-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.69
Rot. Bonds15

About 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid

3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid (PubChem CID 67485040) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
PubChem CID67485040
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
SMILESCCCCCc1ccc(-c2ccc(OCCCCc3ccc(C(=O)NCCC(=O)O)cc3)cc2)cc1
InChIInChI=1S/C31H37NO4/c1-2-3-4-7-24-9-13-26(14-10-24)27-17-19-29(20-18-27)36-23-6-5-8-25-11-15-28(16-12-25)31(35)32-22-21-30(33)34/h9-20H,2-8,21-23H2,1H3,(H,32,35)(H,33,34)
InChIKeyAWGYZBYRDKKRRU-UHFFFAOYSA-N
XLogP6.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.69
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-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
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-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
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-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
4-butoxy-N-hexadecylbenzamide
CID 4936106
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid (CID 67485040) is 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid is CCCCCc1ccc(-c2ccc(OCCCCc3ccc(C(=O)NCCC(=O)O)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
The InChIKey is AWGYZBYRDKKRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-2-3-4-7-24-9-13-26(14-10-24)27-17-19-29(20-18-27)36-23-6-5-8-25-11-15-28(16-12-25)31(35)32-22-21-30(33)34/h9-20H,2-8,21-23H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid has a molecular weight of 487.64 g/mol, XLogP of 6.69, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67485040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).