3-imidazol-1-yl-2,2-dimethylpropanoic acid

C8H12N2O2 — CID 59815669

IUPAC3-imidazol-1-yl-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1ccnc1)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-8(2,7(11)12)5-10-4-3-9-6-10/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyUPXKTWFPURFPLP-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.99
Rot. Bonds3

About 3-imidazol-1-yl-2,2-dimethylpropanoic acid

3-imidazol-1-yl-2,2-dimethylpropanoic acid (PubChem CID 59815669) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-imidazol-1-yl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-2,2-dimethylpropanoic acid
PubChem CID59815669
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-imidazol-1-yl-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1ccnc1)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-8(2,7(11)12)5-10-4-3-9-6-10/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyUPXKTWFPURFPLP-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(1,2,4-triazol-4-yl)propanoic acid
CID 115429067
3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid
CID 115427121
4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
1-imidazol-1-yl-2,3-dimethylbutan-2-ol
CID 114447498
1-imidazol-1-yl-3,3,5,5-tetramethylhexan-2-one
CID 13269102
2-cyclopropyl-3-imidazol-1-yl-2-(methylamino)propanoic acid
CID 63919889
tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate
CID 165490503
1-imidazol-1-yl-N,N,2-trimethylpropan-2-amine
CID 3062753
1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate
CID 139144958
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
CID 173032370
1-(2,2,2-trifluoroethyl)imidazole
CID 13288518

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-imidazol-1-yl-2,2-dimethylpropanoic acid (CID 59815669) is 3-imidazol-1-yl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-imidazol-1-yl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-imidazol-1-yl-2,2-dimethylpropanoic acid is CC(C)(Cn1ccnc1)C(=O)O.
What is the InChIKey of 3-imidazol-1-yl-2,2-dimethylpropanoic acid?
The InChIKey is UPXKTWFPURFPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,7(11)12)5-10-4-3-9-6-10/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of 3-imidazol-1-yl-2,2-dimethylpropanoic acid?
3-imidazol-1-yl-2,2-dimethylpropanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.99, 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-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59815669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).