4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid

C11H18N2O3 — CID 66130717

IUPAC4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
SMILESCC(CC(O)c1cncn1C(C)C)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-7(2)13-6-12-5-9(13)10(14)4-8(3)11(15)16/h5-8,10,14H,4H2,1-3H3,(H,15,16)
InChIKeyIOVMJMYZNFFBJU-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.61
Rot. Bonds5

About 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid

4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid (PubChem CID 66130717) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
PubChem CID66130717
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
SMILESCC(CC(O)c1cncn1C(C)C)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-7(2)13-6-12-5-9(13)10(14)4-8(3)11(15)16/h5-8,10,14H,4H2,1-3H3,(H,15,16)
InChIKeyIOVMJMYZNFFBJU-UHFFFAOYSA-N
XLogP1.61
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid?
The IUPAC name of 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid (CID 66130717) is 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid?
The canonical SMILES for 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid is CC(CC(O)c1cncn1C(C)C)C(=O)O.
What is the InChIKey of 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid?
The InChIKey is IOVMJMYZNFFBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(2)13-6-12-5-9(13)10(14)4-8(3)11(15)16/h5-8,10,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid?
4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid is sourced from PubChem (CID 66130717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).