3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid

C23H31NO3 — CID 23121121

IUPAC3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
SMILESCC(C)(C)c1ccc(CCOc2ccc(CCNCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H31NO3/c1-23(2,3)20-8-4-19(5-9-20)14-17-27-21-10-6-18(7-11-21)12-15-24-16-13-22(25)26/h4-11,24H,12-17H2,1-3H3,(H,25,26)
InChIKeyIVOSFJNFULTRSV-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.21
Rot. Bonds10

About 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid

3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid (PubChem CID 23121121) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
PubChem CID23121121
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
SMILESCC(C)(C)c1ccc(CCOc2ccc(CCNCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H31NO3/c1-23(2,3)20-8-4-19(5-9-20)14-17-27-21-10-6-18(7-11-21)12-15-24-16-13-22(25)26/h4-11,24H,12-17H2,1-3H3,(H,25,26)
InChIKeyIVOSFJNFULTRSV-UHFFFAOYSA-N
XLogP4.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.21
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-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121186
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121591
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
CID 23121645
3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
CID 66853305
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[2-(4-ethoxyphenoxy)ethylamino]propanoic acid
CID 43386866
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 122127415

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid (CID 23121121) is 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid is CC(C)(C)c1ccc(CCOc2ccc(CCNCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid?
The InChIKey is IVOSFJNFULTRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-23(2,3)20-8-4-19(5-9-20)14-17-27-21-10-6-18(7-11-21)12-15-24-16-13-22(25)26/h4-11,24H,12-17H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid?
3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid has a molecular weight of 369.51 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid is sourced from PubChem (CID 23121121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).