3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid

C6H13O5P — CID 87093824

IUPAC3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid
SMILESCC(CP(=O)(O)C(C)O)C(=O)O
InChIInChI=1S/C6H13O5P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5,7H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyFUEQJJIABMVBIA-UHFFFAOYSA-N
MW196.14 g/mol
LogP0.32
Rot. Bonds4

About 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid

3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid (PubChem CID 87093824) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid
PubChem CID87093824
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid
SMILESCC(CP(=O)(O)C(C)O)C(=O)O
InChIInChI=1S/C6H13O5P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5,7H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyFUEQJJIABMVBIA-UHFFFAOYSA-N
XLogP0.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid 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 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid?
The IUPAC name of 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid (CID 87093824) is 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid?
The canonical SMILES for 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid is CC(CP(=O)(O)C(C)O)C(=O)O.
What is the InChIKey of 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid?
The InChIKey is FUEQJJIABMVBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5,7H,3H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid?
3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid has a molecular weight of 196.14 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid is sourced from PubChem (CID 87093824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).