2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate

C4H9NO5P- — CID 74551796

IUPAC2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate
SMILES[NH3+]C(CCP(=O)([O-])O)C(=O)[O-]
InChIInChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-1
InChIKeyDDOQBQRIEWHWBT-UHFFFAOYSA-M
MW182.09 g/mol
LogP-3.72
Rot. Bonds4

About 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate

2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate (PubChem CID 74551796) has the molecular formula C4H9NO5P- and a molecular weight of 182.09 g/mol. Its IUPAC name is 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate.

Molecular Properties

Compound Name2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate
PubChem CID74551796
Molecular FormulaC4H9NO5P-
Molecular Weight182.09 g/mol
Exact Mass182.02
IUPAC Name2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate
SMILES[NH3+]C(CCP(=O)([O-])O)C(=O)[O-]
InChIInChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-1
InChIKeyDDOQBQRIEWHWBT-UHFFFAOYSA-M
XLogP-3.72
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 5-3.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate?
The IUPAC name of 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate (CID 74551796) is 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate.
What is the SMILES notation for 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate?
The canonical SMILES for 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate is [NH3+]C(CCP(=O)([O-])O)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate?
The InChIKey is DDOQBQRIEWHWBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-1.
What are the key properties of 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate?
2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate has a molecular weight of 182.09 g/mol, XLogP of -3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate is sourced from PubChem (CID 74551796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).