3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid

C9H12N2O4 — CID 673458

IUPAC3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCC(=O)O)cn1
InChIInChI=1S/C9H12N2O4/c12-8(13)2-1-7-5-11(6-10-7)4-3-9(14)15/h5-6H,1-4H2,(H,12,13)(H,14,15)
InChIKeyZUWAYVXLWQLDRT-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.38
Rot. Bonds6

About 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid

3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid (PubChem CID 673458) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid
PubChem CID673458
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCC(=O)O)cn1
InChIInChI=1S/C9H12N2O4/c12-8(13)2-1-7-5-11(6-10-7)4-3-9(14)15/h5-6H,1-4H2,(H,12,13)(H,14,15)
InChIKeyZUWAYVXLWQLDRT-UHFFFAOYSA-N
XLogP0.38
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid (CID 673458) is 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid is O=C(O)CCc1cn(CCC(=O)O)cn1.
What is the InChIKey of 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid?
The InChIKey is ZUWAYVXLWQLDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-8(13)2-1-7-5-11(6-10-7)4-3-9(14)15/h5-6H,1-4H2,(H,12,13)(H,14,15).
What are the key properties of 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid?
3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 673458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).