3-imidazol-1-ylpropanoic acid

C6H8N2O2 — CID 2794718

IUPAC3-imidazol-1-ylpropanoic acid
SMILESO=C(O)CCn1ccnc1
InChIInChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)
InChIKeyVSFNAZLYGOOSEY-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.36
Rot. Bonds3

About 3-imidazol-1-ylpropanoic acid

3-imidazol-1-ylpropanoic acid (PubChem CID 2794718) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-imidazol-1-ylpropanoic acid.

Molecular Properties

Compound Name3-imidazol-1-ylpropanoic acid
PubChem CID2794718
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name3-imidazol-1-ylpropanoic acid
SMILESO=C(O)CCn1ccnc1
InChIInChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)
InChIKeyVSFNAZLYGOOSEY-UHFFFAOYSA-N
XLogP0.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropanoic acid?
The IUPAC name of 3-imidazol-1-ylpropanoic acid (CID 2794718) is 3-imidazol-1-ylpropanoic acid.
What is the SMILES notation for 3-imidazol-1-ylpropanoic acid?
The canonical SMILES for 3-imidazol-1-ylpropanoic acid is O=C(O)CCn1ccnc1.
What is the InChIKey of 3-imidazol-1-ylpropanoic acid?
The InChIKey is VSFNAZLYGOOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10).
What are the key properties of 3-imidazol-1-ylpropanoic acid?
3-imidazol-1-ylpropanoic acid has a molecular weight of 140.14 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropanoic acid is sourced from PubChem (CID 2794718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).