4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid

C9H14N2O3 — CID 66117662

IUPAC4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)C(O)c1cncn1C
InChIInChI=1S/C9H14N2O3/c1-6(3-8(12)13)9(14)7-4-10-5-11(7)2/h4-6,9,14H,3H2,1-2H3,(H,12,13)
InChIKeyHIGIQKMRORXRJQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.56
Rot. Bonds4

About 4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid

4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid (PubChem CID 66117662) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid
PubChem CID66117662
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)C(O)c1cncn1C
InChIInChI=1S/C9H14N2O3/c1-6(3-8(12)13)9(14)7-4-10-5-11(7)2/h4-6,9,14H,3H2,1-2H3,(H,12,13)
InChIKeyHIGIQKMRORXRJQ-UHFFFAOYSA-N
XLogP0.56
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
CID 66130714
3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 66117786
2-amino-1-(3-methylimidazol-4-yl)butan-1-ol
CID 66116586
(1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol
CID 131093413
N-[2,3-dihydroxy-3-(3-methylimidazol-4-yl)propyl]acetamide
CID 170829461
2-hydroxy-2-(3-methylimidazol-4-yl)acetic acid;hydrochloride
CID 86813184
ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
CID 66118831
3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoic acid
CID 66117993
4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol
CID 171893204
1-(3-methylimidazol-4-yl)hexan-1-ol
CID 66117976
4-(1-ethylpyrazol-4-yl)-4-hydroxy-3-methylbutanoic acid
CID 103570340
(1S)-1-(3-methylimidazol-4-yl)ethanamine
CID 82898137

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid?
The IUPAC name of 4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid (CID 66117662) is 4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid.
What is the SMILES notation for 4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid?
The canonical SMILES for 4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid is CC(CC(=O)O)C(O)c1cncn1C.
What is the InChIKey of 4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid?
The InChIKey is HIGIQKMRORXRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(3-8(12)13)9(14)7-4-10-5-11(7)2/h4-6,9,14H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid?
4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.56, 4 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-methylimidazol-4-yl)butanoic acid is sourced from PubChem (CID 66117662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).