3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid

C11H18N2O2 — CID 98014080

IUPAC3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid
SMILESCC(C)CCn1cnc(CCC(=O)O)c1
InChIInChI=1S/C11H18N2O2/c1-9(2)5-6-13-7-10(12-8-13)3-4-11(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)
InChIKeyAYWZQSPSWLOBCV-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.95
Rot. Bonds6

About 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid

3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid (PubChem CID 98014080) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid
PubChem CID98014080
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid
SMILESCC(C)CCn1cnc(CCC(=O)O)c1
InChIInChI=1S/C11H18N2O2/c1-9(2)5-6-13-7-10(12-8-13)3-4-11(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)
InChIKeyAYWZQSPSWLOBCV-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-methylbutyl)imidazol-4-yl]acetic acid
CID 70036938
2-amino-3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid
CID 22352289
4-butyl-1-(3-methylbutyl)imidazole
CID 164535740
N-methyl-2-[1-(3-methylbutyl)imidazol-4-yl]ethanamine
CID 79985899
3-[1-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]propanoic acid
CID 98017221
N-[[1-(3-methylbutyl)imidazol-4-yl]methyl]propan-2-amine
CID 106719321
4-(1-ethylimidazol-4-yl)butanoic acid
CID 83876061
4-(3-methylbutyl)-1-(2-methylpropyl)imidazole
CID 159067201
1-(3-methylbutyl)imidazole-4-sulfonamide
CID 81339695
[1-(4-methylpentyl)imidazol-4-yl]methanol
CID 106717619
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid (CID 98014080) is 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid is CC(C)CCn1cnc(CCC(=O)O)c1.
What is the InChIKey of 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid?
The InChIKey is AYWZQSPSWLOBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-9(2)5-6-13-7-10(12-8-13)3-4-11(14)15/h7-9H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid?
3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid has a molecular weight of 210.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 98014080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).