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

C11H18N2O3 — CID 66130714

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

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

4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid (PubChem CID 66130714) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
PubChem CID66130714
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)C(O)c1cncn1C(C)C
InChIInChI=1S/C11H18N2O3/c1-7(2)13-6-12-5-9(13)11(16)8(3)4-10(14)15/h5-8,11,16H,4H2,1-3H3,(H,14,15)
InChIKeyLNJDUUUUGUQWTC-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-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid?
The IUPAC name of 4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid (CID 66130714) is 4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid.
What is the SMILES notation for 4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid?
The canonical SMILES for 4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid is CC(CC(=O)O)C(O)c1cncn1C(C)C.
What is the InChIKey of 4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid?
The InChIKey is LNJDUUUUGUQWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(2)13-6-12-5-9(13)11(16)8(3)4-10(14)15/h5-8,11,16H,4H2,1-3H3,(H,14,15).
What are the key properties of 4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid?
4-hydroxy-3-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-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid is sourced from PubChem (CID 66130714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).