3-(2-ethylimidazol-1-yl)propanoic acid

C8H12N2O2 — CID 579344

IUPAC3-(2-ethylimidazol-1-yl)propanoic acid
SMILESCCc1nccn1CCC(=O)O
InChIInChI=1S/C8H12N2O2/c1-2-7-9-4-6-10(7)5-3-8(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKeyOFSBWDCMIJCCSM-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.92
Rot. Bonds4

About 3-(2-ethylimidazol-1-yl)propanoic acid

3-(2-ethylimidazol-1-yl)propanoic acid (PubChem CID 579344) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)propanoic acid
PubChem CID579344
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(2-ethylimidazol-1-yl)propanoic acid
SMILESCCc1nccn1CCC(=O)O
InChIInChI=1S/C8H12N2O2/c1-2-7-9-4-6-10(7)5-3-8(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKeyOFSBWDCMIJCCSM-UHFFFAOYSA-N
XLogP0.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethylimidazol-1-yl)-1-phenylpropan-1-one
CID 116691859
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
4-(2-ethylimidazol-1-yl)-2,2-dimethylbutanoic acid
CID 65248356
(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid
CID 126445443
3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid
CID 82559935
2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate
CID 168787285
3-(2-ethylimidazol-1-yl)propanal
CID 63040378
1-dodecyl-2-ethylimidazole;hydrobromide
CID 175123705
1-dodecyl-2-ethylimidazole;hydrochloride
CID 70439493
1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 61347325
5-(2-ethylimidazol-1-yl)-N'-hydroxypentanimidamide
CID 109374642
2-ethyl-1-(4-methylsulfanylbutyl)imidazole
CID 141069920

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(2-ethylimidazol-1-yl)propanoic acid (CID 579344) is 3-(2-ethylimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)propanoic acid is CCc1nccn1CCC(=O)O.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)propanoic acid?
The InChIKey is OFSBWDCMIJCCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-7-9-4-6-10(7)5-3-8(11)12/h4,6H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 3-(2-ethylimidazol-1-yl)propanoic acid?
3-(2-ethylimidazol-1-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)propanoic acid is sourced from PubChem (CID 579344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).