2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid

C17H22N2O3 — CID 117487186

IUPAC2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
SMILESCC(C)n1ccn(-c2ccc(CC(C)(C)C(=O)O)cc2)c1=O
InChIInChI=1S/C17H22N2O3/c1-12(2)18-9-10-19(16(18)22)14-7-5-13(6-8-14)11-17(3,4)15(20)21/h5-10,12H,11H2,1-4H3,(H,20,21)
InChIKeyXYNCCIWICZTHSB-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.87
Rot. Bonds5

About 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid

2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid (PubChem CID 117487186) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
PubChem CID117487186
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
SMILESCC(C)n1ccn(-c2ccc(CC(C)(C)C(=O)O)cc2)c1=O
InChIInChI=1S/C17H22N2O3/c1-12(2)18-9-10-19(16(18)22)14-7-5-13(6-8-14)11-17(3,4)15(20)21/h5-10,12H,11H2,1-4H3,(H,20,21)
InChIKeyXYNCCIWICZTHSB-UHFFFAOYSA-N
XLogP2.87
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid (CID 117487186) is 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid is CC(C)n1ccn(-c2ccc(CC(C)(C)C(=O)O)cc2)c1=O.
What is the InChIKey of 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid?
The InChIKey is XYNCCIWICZTHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(2)18-9-10-19(16(18)22)14-7-5-13(6-8-14)11-17(3,4)15(20)21/h5-10,12H,11H2,1-4H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid?
2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117487186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).