2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid

C11H16N2O3 — CID 66142305

IUPAC2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid
SMILESCCCn1cncc1C(=O)CC(C)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-3-4-13-7-12-6-9(13)10(14)5-8(2)11(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyJMOICFQLGVBBTD-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds6

About 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid

2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid (PubChem CID 66142305) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid
PubChem CID66142305
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid
SMILESCCCn1cncc1C(=O)CC(C)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-3-4-13-7-12-6-9(13)10(14)5-8(2)11(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyJMOICFQLGVBBTD-UHFFFAOYSA-N
XLogP1.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propylimidazole-4-carboxylic acid
CID 45082087
1-(3-propylimidazol-4-yl)pentane-1,4-dione
CID 66131342
4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid
CID 66161909
2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate
CID 66116822
3-butylimidazole-4-carboxylic acid
CID 14460718
(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid
CID 66133349
2-[ethyl(formyl)amino]-2-(3-propylimidazol-4-yl)acetic acid
CID 66129427
2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130024
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
methyl 3-(ethylamino)-3-(3-propylimidazol-4-yl)propanoate
CID 66131265
2-(3-ethylimidazol-4-yl)propanoic acid
CID 83873746

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid (CID 66142305) is 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid is CCCn1cncc1C(=O)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid?
The InChIKey is JMOICFQLGVBBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-4-13-7-12-6-9(13)10(14)5-8(2)11(15)16/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid?
2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid is sourced from PubChem (CID 66142305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).