3-(1H-imidazol-2-yl)propanoic acid

C12H16N4O4 — CID 175951913

IUPAC3-(1H-imidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1ncc[nH]1.O=C(O)CCc1ncc[nH]1
InChIInChI=1S/2C6H8N2O2/c2*9-6(10)2-1-5-7-3-4-8-5/h2*3-4H,1-2H2,(H,7,8)(H,9,10)
InChIKeySAMPWUMEOFHBIT-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.85
Rot. Bonds6

About 3-(1H-imidazol-2-yl)propanoic acid

3-(1H-imidazol-2-yl)propanoic acid (PubChem CID 175951913) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)propanoic acid
PubChem CID175951913
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name3-(1H-imidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1ncc[nH]1.O=C(O)CCc1ncc[nH]1
InChIInChI=1S/2C6H8N2O2/c2*9-6(10)2-1-5-7-3-4-8-5/h2*3-4H,1-2H2,(H,7,8)(H,9,10)
InChIKeySAMPWUMEOFHBIT-UHFFFAOYSA-N
XLogP0.85
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
CID 70511103
4-(1H-imidazol-2-yl)-2-oxobutanoic acid
CID 82413460
2-butyl-1H-imidazole;hexanoic acid
CID 175164203
2-[2-(1H-imidazol-2-yl)ethyl-methylamino]acetic acid
CID 82407276
2-(1H-imidazol-2-yl)ethanol
CID 15016080
(2S)-2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]pentanedioic acid
CID 104871763
2-(1H-imidazol-2-yl)ethanol;hydrobromide
CID 175547099
3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340971
3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid
CID 70341673
1H-imidazol-2-ylmethanamine;2,2,2-trifluoroacetic acid
CID 175971340
2-(1H-imidazol-2-ylmethoxy)acetic acid
CID 19766370
4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid
CID 64518115

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1H-imidazol-2-yl)propanoic acid (CID 175951913) is 3-(1H-imidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-2-yl)propanoic acid is O=C(O)CCc1ncc[nH]1.O=C(O)CCc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)propanoic acid?
The InChIKey is SAMPWUMEOFHBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8N2O2/c2*9-6(10)2-1-5-7-3-4-8-5/h2*3-4H,1-2H2,(H,7,8)(H,9,10).
What are the key properties of 3-(1H-imidazol-2-yl)propanoic acid?
3-(1H-imidazol-2-yl)propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)propanoic acid is sourced from PubChem (CID 175951913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).