[(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate

C11H25N2O6P — CID 152743437

IUPAC[(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](C)O
InChIInChI=1S/C11H25N2O6P/c1-9(14)11(12-10(2)15)8-19-20(16,17)18-7-6-13(3,4)5/h9,11,14H,6-8H2,1-5H3,(H-,12,15,16,17)/t9-,11+/m1/s1
InChIKeyVKNGBVYUXUSPPN-KOLCDFICSA-N
MW312.30 g/mol
LogP-0.92
Rot. Bonds9

About [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 152743437) has the molecular formula C11H25N2O6P and a molecular weight of 312.30 g/mol. Its IUPAC name is [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID152743437
Molecular FormulaC11H25N2O6P
Molecular Weight312.30 g/mol
Exact Mass312.15
IUPAC Name[(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](C)O
InChIInChI=1S/C11H25N2O6P/c1-9(14)11(12-10(2)15)8-19-20(16,17)18-7-6-13(3,4)5/h9,11,14H,6-8H2,1-5H3,(H-,12,15,16,17)/t9-,11+/m1/s1
InChIKeyVKNGBVYUXUSPPN-KOLCDFICSA-N
XLogP-0.92
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 152743437) is [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate is CC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](C)O.
What is the InChIKey of [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VKNGBVYUXUSPPN-KOLCDFICSA-N. The full InChI is InChI=1S/C11H25N2O6P/c1-9(14)11(12-10(2)15)8-19-20(16,17)18-7-6-13(3,4)5/h9,11,14H,6-8H2,1-5H3,(H-,12,15,16,17)/t9-,11+/m1/s1.
What are the key properties of [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 312.30 g/mol, XLogP of -0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-acetamido-3-hydroxybutyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 152743437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).