3-(5-phosphono-1H-imidazol-2-yl)propanoic acid

C6H9N2O5P — CID 126605385

IUPAC3-(5-phosphono-1H-imidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1ncc(P(=O)(O)O)[nH]1
InChIInChI=1S/C6H9N2O5P/c9-6(10)2-1-4-7-3-5(8-4)14(11,12)13/h3H,1-2H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyPHMQPLCVPJBWSF-UHFFFAOYSA-N
MW220.12 g/mol
LogP-0.77
Rot. Bonds4

About 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid

3-(5-phosphono-1H-imidazol-2-yl)propanoic acid (PubChem CID 126605385) has the molecular formula C6H9N2O5P and a molecular weight of 220.12 g/mol. Its IUPAC name is 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-phosphono-1H-imidazol-2-yl)propanoic acid
PubChem CID126605385
Molecular FormulaC6H9N2O5P
Molecular Weight220.12 g/mol
Exact Mass220.02
IUPAC Name3-(5-phosphono-1H-imidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1ncc(P(=O)(O)O)[nH]1
InChIInChI=1S/C6H9N2O5P/c9-6(10)2-1-4-7-3-5(8-4)14(11,12)13/h3H,1-2H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyPHMQPLCVPJBWSF-UHFFFAOYSA-N
XLogP-0.77
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid (CID 126605385) is 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid is O=C(O)CCc1ncc(P(=O)(O)O)[nH]1.
What is the InChIKey of 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid?
The InChIKey is PHMQPLCVPJBWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2O5P/c9-6(10)2-1-4-7-3-5(8-4)14(11,12)13/h3H,1-2H2,(H,7,8)(H,9,10)(H2,11,12,13).
What are the key properties of 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid?
3-(5-phosphono-1H-imidazol-2-yl)propanoic acid has a molecular weight of 220.12 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phosphono-1H-imidazol-2-yl)propanoic acid is sourced from PubChem (CID 126605385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).