3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid

C21H25NO5 — CID 67668126

IUPAC3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCCOC(=O)CCc1cc(CO)cc(CCC(=O)O)c1Cc1cccnc1
InChIInChI=1S/C21H25NO5/c1-2-27-21(26)8-6-18-11-16(14-23)10-17(5-7-20(24)25)19(18)12-15-4-3-9-22-13-15/h3-4,9-11,13,23H,2,5-8,12,14H2,1H3,(H,24,25)
InChIKeyVFFBZTNHAOKDEV-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.68
Rot. Bonds10

About 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 67668126) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID67668126
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCCOC(=O)CCc1cc(CO)cc(CCC(=O)O)c1Cc1cccnc1
InChIInChI=1S/C21H25NO5/c1-2-27-21(26)8-6-18-11-16(14-23)10-17(5-7-20(24)25)19(18)12-15-4-3-9-22-13-15/h3-4,9-11,13,23H,2,5-8,12,14H2,1H3,(H,24,25)
InChIKeyVFFBZTNHAOKDEV-UHFFFAOYSA-N
XLogP2.68
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]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

ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate
CID 139608840
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10645577
ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10669297
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 19711405
3-[2,5-dimethyl-3,6-dioxo-4-(pyridin-3-ylmethyl)cyclohexa-1,4-dien-1-yl]propanoic acid
CID 14894867
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 67668126) is 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid is CCOC(=O)CCc1cc(CO)cc(CCC(=O)O)c1Cc1cccnc1.
What is the InChIKey of 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is VFFBZTNHAOKDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-2-27-21(26)8-6-18-11-16(14-23)10-17(5-7-20(24)25)19(18)12-15-4-3-9-22-13-15/h3-4,9-11,13,23H,2,5-8,12,14H2,1H3,(H,24,25).
What are the key properties of 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 67668126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).