3-imidazol-1-yl-3-methylbutanoic acid

C8H12N2O2 — CID 84653037

IUPAC3-imidazol-1-yl-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)n1ccnc1
InChIInChI=1S/C8H12N2O2/c1-8(2,5-7(11)12)10-4-3-9-6-10/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyUXSWEMYOAGJTEO-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.09
Rot. Bonds3

About 3-imidazol-1-yl-3-methylbutanoic acid

3-imidazol-1-yl-3-methylbutanoic acid (PubChem CID 84653037) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-imidazol-1-yl-3-methylbutanoic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-3-methylbutanoic acid
PubChem CID84653037
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-imidazol-1-yl-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)n1ccnc1
InChIInChI=1S/C8H12N2O2/c1-8(2,5-7(11)12)10-4-3-9-6-10/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyUXSWEMYOAGJTEO-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-imidazol-1-ylpropan-2-ol
CID 57110355
(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride
CID 12870483
(2-imidazol-1-yl-2-methylpropyl) hypoiodite
CID 170391242
2,2-difluoro-2-imidazol-1-ylacetyl fluoride
CID 71775166
1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
CID 90860807
1-(2-methylundecan-2-yl)imidazole
CID 151900805
3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 59815669
2-(4-ethylphenyl)-2-imidazol-1-ylpropanoic acid
CID 114994262
2-imidazol-1-yl-2-(4-methylphenyl)propanoic acid
CID 114990903
acetic acid;1-tritylimidazole
CID 67535266
2-imidazol-1-yltridecan-2-ol
CID 87316839
ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate
CID 54042316

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-3-methylbutanoic acid?
The IUPAC name of 3-imidazol-1-yl-3-methylbutanoic acid (CID 84653037) is 3-imidazol-1-yl-3-methylbutanoic acid.
What is the SMILES notation for 3-imidazol-1-yl-3-methylbutanoic acid?
The canonical SMILES for 3-imidazol-1-yl-3-methylbutanoic acid is CC(C)(CC(=O)O)n1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-3-methylbutanoic acid?
The InChIKey is UXSWEMYOAGJTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,5-7(11)12)10-4-3-9-6-10/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of 3-imidazol-1-yl-3-methylbutanoic acid?
3-imidazol-1-yl-3-methylbutanoic acid has a molecular weight of 168.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-3-methylbutanoic acid is sourced from PubChem (CID 84653037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).