3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid

C10H16N2O3 — CID 112545491

IUPAC3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid
SMILESCC(C)n1ccn(C(C)CC(=O)O)c1=O
InChIInChI=1S/C10H16N2O3/c1-7(2)11-4-5-12(10(11)15)8(3)6-9(13)14/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyYVQYKUMPZNOPAA-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.27
Rot. Bonds4

About 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid

3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid (PubChem CID 112545491) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid
PubChem CID112545491
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid
SMILESCC(C)n1ccn(C(C)CC(=O)O)c1=O
InChIInChI=1S/C10H16N2O3/c1-7(2)11-4-5-12(10(11)15)8(3)6-9(13)14/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyYVQYKUMPZNOPAA-UHFFFAOYSA-N
XLogP1.27
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid?
The IUPAC name of 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid (CID 112545491) is 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid?
The canonical SMILES for 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid is CC(C)n1ccn(C(C)CC(=O)O)c1=O.
What is the InChIKey of 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid?
The InChIKey is YVQYKUMPZNOPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-7(2)11-4-5-12(10(11)15)8(3)6-9(13)14/h4-5,7-8H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid?
3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoic acid is sourced from PubChem (CID 112545491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).