3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid

C13H14N2O2 — CID 134371002

IUPAC3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid
SMILESCc1cncn1C(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-10-8-14-9-15(10)12(7-13(16)17)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3,(H,16,17)
InChIKeyIANPLFXZNOPRQF-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.26
Rot. Bonds4

About 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid

3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid (PubChem CID 134371002) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid
PubChem CID134371002
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid
SMILESCc1cncn1C(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-10-8-14-9-15(10)12(7-13(16)17)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3,(H,16,17)
InChIKeyIANPLFXZNOPRQF-UHFFFAOYSA-N
XLogP2.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-3-(5-propylimidazol-1-yl)propanoic acid
CID 134371003
[3-(5-methylimidazol-1-yl)-1-phenylpropyl] carbamate
CID 174613982
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
3-pyridin-3-yl-3-pyrrol-1-ylpropanoic acid
CID 82471434
[3-(1-phenylpropyl)imidazol-4-yl]methanamine
CID 66151583
3-benzhydrylimidazole-4-carboxylic acid;hydrochloride
CID 70597369
3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353581
1-(5-methylimidazol-1-yl)ethanol
CID 54140631
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11668964
3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid
CID 146582382
3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
CID 67354395
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoic acid
CID 10265079

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid (CID 134371002) is 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid is Cc1cncn1C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid?
The InChIKey is IANPLFXZNOPRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-8-14-9-15(10)12(7-13(16)17)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3,(H,16,17).
What are the key properties of 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid?
3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 134371002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).