2-azaniumyl-4-hydroxybutanoate

C4H9NO3 — CID 25245858

IUPAC2-azaniumyl-4-hydroxybutanoate
SMILES[NH3+]C(CCO)C(=O)[O-]
InChIInChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)
InChIKeyUKAUYVFTDYCKQA-UHFFFAOYSA-N
MW119.12 g/mol
LogP-3.27
Rot. Bonds3

About 2-azaniumyl-4-hydroxybutanoate

2-azaniumyl-4-hydroxybutanoate (PubChem CID 25245858) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 2-azaniumyl-4-hydroxybutanoate.

Molecular Properties

Compound Name2-azaniumyl-4-hydroxybutanoate
PubChem CID25245858
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name2-azaniumyl-4-hydroxybutanoate
SMILES[NH3+]C(CCO)C(=O)[O-]
InChIInChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)
InChIKeyUKAUYVFTDYCKQA-UHFFFAOYSA-N
XLogP-3.27
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-3.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-4-hydroxybutanoate?
The IUPAC name of 2-azaniumyl-4-hydroxybutanoate (CID 25245858) is 2-azaniumyl-4-hydroxybutanoate.
What is the SMILES notation for 2-azaniumyl-4-hydroxybutanoate?
The canonical SMILES for 2-azaniumyl-4-hydroxybutanoate is [NH3+]C(CCO)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-4-hydroxybutanoate?
The InChIKey is UKAUYVFTDYCKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8).
What are the key properties of 2-azaniumyl-4-hydroxybutanoate?
2-azaniumyl-4-hydroxybutanoate has a molecular weight of 119.12 g/mol, XLogP of -3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-4-hydroxybutanoate is sourced from PubChem (CID 25245858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).