4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate

C6H13NO7P- — CID 91930183

IUPAC4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate
SMILESO=C(CO)N(O)CCCCOP(=O)([O-])O
InChIInChI=1S/C6H14NO7P/c8-5-6(9)7(10)3-1-2-4-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)/p-1
InChIKeyCXUUZHYQJYZKBK-UHFFFAOYSA-M
MW242.14 g/mol
LogP-1.55
Rot. Bonds7

About 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate

4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate (PubChem CID 91930183) has the molecular formula C6H13NO7P- and a molecular weight of 242.14 g/mol. Its IUPAC name is 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate.

Molecular Properties

Compound Name4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate
PubChem CID91930183
Molecular FormulaC6H13NO7P-
Molecular Weight242.14 g/mol
Exact Mass242.04
IUPAC Name4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate
SMILESO=C(CO)N(O)CCCCOP(=O)([O-])O
InChIInChI=1S/C6H14NO7P/c8-5-6(9)7(10)3-1-2-4-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)/p-1
InChIKeyCXUUZHYQJYZKBK-UHFFFAOYSA-M
XLogP-1.55
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate?
The IUPAC name of 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate (CID 91930183) is 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate.
What is the SMILES notation for 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate?
The canonical SMILES for 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate is O=C(CO)N(O)CCCCOP(=O)([O-])O.
What is the InChIKey of 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate?
The InChIKey is CXUUZHYQJYZKBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14NO7P/c8-5-6(9)7(10)3-1-2-4-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)/p-1.
What are the key properties of 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate?
4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate has a molecular weight of 242.14 g/mol, XLogP of -1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-hydroxyacetyl)amino]butyl hydrogen phosphate is sourced from PubChem (CID 91930183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).