3-dimethoxyphosphoryl-2-methylpropanoic acid

C6H13O5P — CID 88734508

IUPAC3-dimethoxyphosphoryl-2-methylpropanoic acid
SMILESCOP(=O)(CC(C)C(=O)O)OC
InChIInChI=1S/C6H13O5P/c1-5(6(7)8)4-12(9,10-2)11-3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyIGSLYMHWDPXWOD-UHFFFAOYSA-N
MW196.14 g/mol
LogP1.19
Rot. Bonds5

About 3-dimethoxyphosphoryl-2-methylpropanoic acid

3-dimethoxyphosphoryl-2-methylpropanoic acid (PubChem CID 88734508) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is 3-dimethoxyphosphoryl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-dimethoxyphosphoryl-2-methylpropanoic acid
PubChem CID88734508
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name3-dimethoxyphosphoryl-2-methylpropanoic acid
SMILESCOP(=O)(CC(C)C(=O)O)OC
InChIInChI=1S/C6H13O5P/c1-5(6(7)8)4-12(9,10-2)11-3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyIGSLYMHWDPXWOD-UHFFFAOYSA-N
XLogP1.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid
CID 19107770
3-[methoxy(methyl)phosphoryl]oxy-2-methylpropanoic acid
CID 126576964
(1-acetyloxy-3-dimethoxyphosphoryl-2-methylpropyl) acetate
CID 71392975
3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid
CID 87093824
azane;4-methoxy-2-methylbutanoic acid
CID 174560200
3-dimethoxyphosphorylpropane-1,2-diol
CID 129239844
3-(dimethoxyphosphorylmethyl)hexanedioic acid
CID 139636448
methane;(2S)-2-methylbutanoic acid
CID 159302978
2-amino-4-dimethoxyphosphorylbutanoic acid
CID 14607816
3-[2-aminoethyl(hydroxy)phosphoryl]-2-methylpropanoic acid
CID 4834928
(2S)-2-amino-N-(dimethoxyphosphorylmethyl)propanamide
CID 54500040
(2S)-3-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoic acid
CID 87267502

Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphoryl-2-methylpropanoic acid?
The IUPAC name of 3-dimethoxyphosphoryl-2-methylpropanoic acid (CID 88734508) is 3-dimethoxyphosphoryl-2-methylpropanoic acid.
What is the SMILES notation for 3-dimethoxyphosphoryl-2-methylpropanoic acid?
The canonical SMILES for 3-dimethoxyphosphoryl-2-methylpropanoic acid is COP(=O)(CC(C)C(=O)O)OC.
What is the InChIKey of 3-dimethoxyphosphoryl-2-methylpropanoic acid?
The InChIKey is IGSLYMHWDPXWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c1-5(6(7)8)4-12(9,10-2)11-3/h5H,4H2,1-3H3,(H,7,8).
What are the key properties of 3-dimethoxyphosphoryl-2-methylpropanoic acid?
3-dimethoxyphosphoryl-2-methylpropanoic acid has a molecular weight of 196.14 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphoryl-2-methylpropanoic acid is sourced from PubChem (CID 88734508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).