3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid

C27H31NO4 — CID 23121054

IUPAC3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H31NO4/c29-27(30)16-19-28-18-4-7-22-8-12-25(13-9-22)31-20-17-23-10-14-26(15-11-23)32-21-24-5-2-1-3-6-24/h1-3,5-6,8-15,28H,4,7,16-21H2,(H,29,30)
InChIKeyOAORKOKSJVRULA-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.88
Rot. Bonds14

About 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid

3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid (PubChem CID 23121054) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
PubChem CID23121054
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H31NO4/c29-27(30)16-19-28-18-4-7-22-8-12-25(13-9-22)31-20-17-23-10-14-26(15-11-23)32-21-24-5-2-1-3-6-24/h1-3,5-6,8-15,28H,4,7,16-21H2,(H,29,30)
InChIKeyOAORKOKSJVRULA-UHFFFAOYSA-N
XLogP4.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121186
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121741
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 66852860
3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121691

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid?
The IUPAC name of 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid (CID 23121054) is 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid.
What is the SMILES notation for 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid?
The canonical SMILES for 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid is O=C(O)CCNCCCc1ccc(OCCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid?
The InChIKey is OAORKOKSJVRULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c29-27(30)16-19-28-18-4-7-22-8-12-25(13-9-22)31-20-17-23-10-14-26(15-11-23)32-21-24-5-2-1-3-6-24/h1-3,5-6,8-15,28H,4,7,16-21H2,(H,29,30).
What are the key properties of 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid?
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid is sourced from PubChem (CID 23121054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).