3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid

C8H11N3O3 — CID 89127568

IUPAC3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid
SMILESCNC(=O)n1cncc1CCC(=O)O
InChIInChI=1S/C8H11N3O3/c1-9-8(14)11-5-10-4-6(11)2-3-7(12)13/h4-5H,2-3H2,1H3,(H,9,14)(H,12,13)
InChIKeyULMYCDMFPYRXTO-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.09
Rot. Bonds3

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

3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid (PubChem CID 89127568) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid
PubChem CID89127568
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid
SMILESCNC(=O)n1cncc1CCC(=O)O
InChIInChI=1S/C8H11N3O3/c1-9-8(14)11-5-10-4-6(11)2-3-7(12)13/h4-5H,2-3H2,1H3,(H,9,14)(H,12,13)
InChIKeyULMYCDMFPYRXTO-UHFFFAOYSA-N
XLogP0.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid (CID 89127568) is 3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid is CNC(=O)n1cncc1CCC(=O)O.
What is the InChIKey of 3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid?
The InChIKey is ULMYCDMFPYRXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-9-8(14)11-5-10-4-6(11)2-3-7(12)13/h4-5H,2-3H2,1H3,(H,9,14)(H,12,13).
What are the key properties of 3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid?
3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylcarbamoyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 89127568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).