3-(1,5-dimethylimidazol-4-yl)propanoic acid

C8H12N2O2 — CID 84653027

IUPAC3-(1,5-dimethylimidazol-4-yl)propanoic acid
SMILESCc1c(CCC(=O)O)ncn1C
InChIInChI=1S/C8H12N2O2/c1-6-7(3-4-8(11)12)9-5-10(6)2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyIZLKHLZRAHIDGS-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.75
Rot. Bonds3

About 3-(1,5-dimethylimidazol-4-yl)propanoic acid

3-(1,5-dimethylimidazol-4-yl)propanoic acid (PubChem CID 84653027) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(1,5-dimethylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,5-dimethylimidazol-4-yl)propanoic acid
PubChem CID84653027
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(1,5-dimethylimidazol-4-yl)propanoic acid
SMILESCc1c(CCC(=O)O)ncn1C
InChIInChI=1S/C8H12N2O2/c1-6-7(3-4-8(11)12)9-5-10(6)2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyIZLKHLZRAHIDGS-UHFFFAOYSA-N
XLogP0.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,5-dimethylimidazol-4-yl)ethanamine
CID 573597
3-(7-hydroxy-1-methylindazol-3-yl)propanoic acid
CID 84685431
3-(1,6-dimethylindazol-3-yl)propanoic acid
CID 83910195
3-(4-cyclopropyl-1-methylpyrazol-3-yl)propanoic acid
CID 105422903
3-(1-methyl-5-propan-2-ylpyrazol-3-yl)propanoic acid
CID 82606665
2-amino-1-(1,5-dimethylimidazol-4-yl)ethanone
CID 84649782
3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82198813
2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid
CID 82211936
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
CID 82419815
3-[3,5-dimethyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]propanoic acid
CID 105499204
3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid
CID 94945234

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylimidazol-4-yl)propanoic acid?
The IUPAC name of 3-(1,5-dimethylimidazol-4-yl)propanoic acid (CID 84653027) is 3-(1,5-dimethylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1,5-dimethylimidazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1,5-dimethylimidazol-4-yl)propanoic acid is Cc1c(CCC(=O)O)ncn1C.
What is the InChIKey of 3-(1,5-dimethylimidazol-4-yl)propanoic acid?
The InChIKey is IZLKHLZRAHIDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6-7(3-4-8(11)12)9-5-10(6)2/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(1,5-dimethylimidazol-4-yl)propanoic acid?
3-(1,5-dimethylimidazol-4-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 84653027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).