2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid

C15H16N2O3 — CID 91478709

IUPAC2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(C(C)C(=O)c2ccccc2)cn1
InChIInChI=1S/C15H16N2O3/c1-10(15(19)20)13-8-17(9-16-13)11(2)14(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)
InChIKeyBQUGPARZWVBNDN-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.52
Rot. Bonds5

About 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid

2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid (PubChem CID 91478709) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid
PubChem CID91478709
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(C(C)C(=O)c2ccccc2)cn1
InChIInChI=1S/C15H16N2O3/c1-10(15(19)20)13-8-17(9-16-13)11(2)14(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)
InChIKeyBQUGPARZWVBNDN-UHFFFAOYSA-N
XLogP2.52
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid?
The IUPAC name of 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid (CID 91478709) is 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid is CC(C(=O)O)c1cn(C(C)C(=O)c2ccccc2)cn1.
What is the InChIKey of 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid?
The InChIKey is BQUGPARZWVBNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10(15(19)20)13-8-17(9-16-13)11(2)14(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20).
What are the key properties of 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid?
2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-oxo-1-phenylpropan-2-yl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 91478709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).