2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid

C9H12N2O3 — CID 69336680

IUPAC2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)c1ncc[nH]1
InChIInChI=1S/C9H12N2O3/c1-5(2)6(9(13)14)7(12)8-10-3-4-11-8/h3-6H,1-2H3,(H,10,11)(H,13,14)
InChIKeyHKJGNWJASAQIME-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.95
Rot. Bonds4

About 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid

2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid (PubChem CID 69336680) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid
PubChem CID69336680
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)c1ncc[nH]1
InChIInChI=1S/C9H12N2O3/c1-5(2)6(9(13)14)7(12)8-10-3-4-11-8/h3-6H,1-2H3,(H,10,11)(H,13,14)
InChIKeyHKJGNWJASAQIME-UHFFFAOYSA-N
XLogP0.95
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;cobalt;1H-imidazole-2-carboxylic acid
CID 175883152
2-(1H-imidazole-2-carbonylamino)pentanoic acid
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2-(1H-imidazol-2-ylsulfanyl)-3-methylbutanoic acid
CID 107778960
3-methyl-2-(pyrimidine-4-carbonyl)butanoic acid
CID 69336404
2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one
CID 19018083
2-methyl-1H-imidazole;oxalic acid
CID 71442090
2-[(Z)-but-2-en-2-yl]-1H-imidazole
CID 169206426
bis(1H-imidazol-2-yl)methanone;oxalyl dichloride
CID 19366628
2-(4,6-diamino-1,3,5-triazin-2-yl)-1-(1H-imidazol-2-yl)butan-1-one
CID 22495087
2-(1H-imidazol-2-yl)pentanoic acid
CID 122588172
3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone
CID 22008153
2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride
CID 156696952

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid?
The IUPAC name of 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid (CID 69336680) is 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C(=O)c1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid?
The InChIKey is HKJGNWJASAQIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5(2)6(9(13)14)7(12)8-10-3-4-11-8/h3-6H,1-2H3,(H,10,11)(H,13,14).
What are the key properties of 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid?
2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazole-2-carbonyl)-3-methylbutanoic acid is sourced from PubChem (CID 69336680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).