3-(2-propan-2-ylimidazol-1-yl)propanoic acid

C9H14N2O2 — CID 747640

IUPAC3-(2-propan-2-ylimidazol-1-yl)propanoic acid
SMILESCC(C)c1nccn1CCC(=O)O
InChIInChI=1S/C9H14N2O2/c1-7(2)9-10-4-6-11(9)5-3-8(12)13/h4,6-7H,3,5H2,1-2H3,(H,12,13)
InChIKeyCCERZQAOAPQXRS-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.48
Rot. Bonds4

About 3-(2-propan-2-ylimidazol-1-yl)propanoic acid

3-(2-propan-2-ylimidazol-1-yl)propanoic acid (PubChem CID 747640) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(2-propan-2-ylimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-propan-2-ylimidazol-1-yl)propanoic acid
PubChem CID747640
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(2-propan-2-ylimidazol-1-yl)propanoic acid
SMILESCC(C)c1nccn1CCC(=O)O
InChIInChI=1S/C9H14N2O2/c1-7(2)9-10-4-6-11(9)5-3-8(12)13/h4,6-7H,3,5H2,1-2H3,(H,12,13)
InChIKeyCCERZQAOAPQXRS-UHFFFAOYSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(2-propan-2-ylimidazol-1-yl)propanoic acid (CID 747640) is 3-(2-propan-2-ylimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-propan-2-ylimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-propan-2-ylimidazol-1-yl)propanoic acid is CC(C)c1nccn1CCC(=O)O.
What is the InChIKey of 3-(2-propan-2-ylimidazol-1-yl)propanoic acid?
The InChIKey is CCERZQAOAPQXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(2)9-10-4-6-11(9)5-3-8(12)13/h4,6-7H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-propan-2-ylimidazol-1-yl)propanoic acid?
3-(2-propan-2-ylimidazol-1-yl)propanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylimidazol-1-yl)propanoic acid is sourced from PubChem (CID 747640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).