3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid

C13H17O9P — CID 21478378

IUPAC3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid
SMILESCOc1ccc(C(C(=O)O)C(C)(C(=O)O)P(=O)(O)O)cc1OC
InChIInChI=1S/C13H17O9P/c1-13(12(16)17,23(18,19)20)10(11(14)15)7-4-5-8(21-2)9(6-7)22-3/h4-6,10H,1-3H3,(H,14,15)(H,16,17)(H2,18,19,20)
InChIKeyCHRFCPPGOJZUDF-UHFFFAOYSA-N
MW348.24 g/mol
LogP0.89
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid

3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid (PubChem CID 21478378) has the molecular formula C13H17O9P and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid
PubChem CID21478378
Molecular FormulaC13H17O9P
Molecular Weight348.24 g/mol
Exact Mass348.06
IUPAC Name3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid
SMILESCOc1ccc(C(C(=O)O)C(C)(C(=O)O)P(=O)(O)O)cc1OC
InChIInChI=1S/C13H17O9P/c1-13(12(16)17,23(18,19)20)10(11(14)15)7-4-5-8(21-2)9(6-7)22-3/h4-6,10H,1-3H3,(H,14,15)(H,16,17)(H2,18,19,20)
InChIKeyCHRFCPPGOJZUDF-UHFFFAOYSA-N
XLogP0.89
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62398262
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene
CID 143227697
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
2-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754348
[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid
CID 88731355
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid (CID 21478378) is 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid is COc1ccc(C(C(=O)O)C(C)(C(=O)O)P(=O)(O)O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid?
The InChIKey is CHRFCPPGOJZUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O9P/c1-13(12(16)17,23(18,19)20)10(11(14)15)7-4-5-8(21-2)9(6-7)22-3/h4-6,10H,1-3H3,(H,14,15)(H,16,17)(H2,18,19,20).
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid?
3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid has a molecular weight of 348.24 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid is sourced from PubChem (CID 21478378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).