2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate

C6H8N2O3 — CID 175118032

IUPAC2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate
SMILESO=C([O-])C(O)C[n+]1cc[nH]c1
InChIInChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)
InChIKeyJTYMXXCJQKGGFG-UHFFFAOYSA-N
MW156.14 g/mol
LogP-2.59
Rot. Bonds3

About 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate

2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate (PubChem CID 175118032) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate.

Molecular Properties

Compound Name2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate
PubChem CID175118032
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate
SMILESO=C([O-])C(O)C[n+]1cc[nH]c1
InChIInChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)
InChIKeyJTYMXXCJQKGGFG-UHFFFAOYSA-N
XLogP-2.59
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-2.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Imidazolelactic acid
CID 459122
2-hydroxy-3-(1H-imidazol-2-yl)propanoic acid
CID 147358
2-hydroxypropanoic acid;1H-imidazole
CID 23496819
Imidazolyl lactate
CID 53907270
Imidazolium lactate
CID 70116573
Imidazolylmilchsaure
CID 70539299
2-Methylimidazolium lactate
CID 129821467
1-Ethyl-imidazolium lactate
CID 129821511
1-Butylimidazolium glycolate
CID 129821518
1-Methylimidazolium DL-lactate
CID 134716134
3-(1H-imidazol-3-ium-3-yl)propan-1-ol;2,2,2-trifluoroacetate
CID 176903749
3-(2-methyl-1H-imidazol-3-ium-3-yl)propanoate
CID 4739490

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate?
The IUPAC name of 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate (CID 175118032) is 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate.
What is the SMILES notation for 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate?
The canonical SMILES for 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate is O=C([O-])C(O)C[n+]1cc[nH]c1.
What is the InChIKey of 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate?
The InChIKey is JTYMXXCJQKGGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11).
What are the key properties of 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate?
2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate has a molecular weight of 156.14 g/mol, XLogP of -2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1H-imidazol-3-ium-3-yl)propanoate is sourced from PubChem (CID 175118032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).