2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid

C18H19O5P — CID 164684544

IUPAC2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CP(=O)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19O5P/c1-18(16(19)20,17(21)23-2)13-24(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,19,20)
InChIKeyYDSINZLOIXZPTR-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.26
Rot. Bonds6

About 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid

2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 164684544) has the molecular formula C18H19O5P and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID164684544
Molecular FormulaC18H19O5P
Molecular Weight346.32 g/mol
Exact Mass346.10
IUPAC Name2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CP(=O)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19O5P/c1-18(16(19)20,17(21)23-2)13-24(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,19,20)
InChIKeyYDSINZLOIXZPTR-UHFFFAOYSA-N
XLogP2.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
CID 114899644
2-benzamido-3-diphenylphosphoryl-2-phenylpropanoic acid
CID 162406679
ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-methoxyphenyl)propanoate
CID 132569331
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
1-diphenylphosphoryl-3,3-dimethylbutan-2-one
CID 2752007
[(2-diethylphosphoryl-2-methylpropyl)-phenylphosphoryl]benzene
CID 1378145
2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899636
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
CID 114899673
ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate
CID 132569334
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572

Frequently Asked Questions

What is the IUPAC name of 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (CID 164684544) is 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(CP(=O)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is YDSINZLOIXZPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19O5P/c1-18(16(19)20,17(21)23-2)13-24(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,19,20).
What are the key properties of 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 346.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 164684544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).