diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate

C16H28NO8P — CID 15415236

IUPACdiethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/P(=O)(OCC)OCC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28NO8P/c1-6-22-14(19)16(17-13(5)18,15(20)23-7-2)11-10-12-26(21,24-8-3)25-9-4/h10,12H,6-9,11H2,1-5H3,(H,17,18)/b12-10+
InChIKeyXBYXRZXPIYPHTN-ZRDIBKRKSA-N
MW393.37 g/mol
LogP2.16
Rot. Bonds12

About diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate

diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate (PubChem CID 15415236) has the molecular formula C16H28NO8P and a molecular weight of 393.37 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate
PubChem CID15415236
Molecular FormulaC16H28NO8P
Molecular Weight393.37 g/mol
Exact Mass393.16
IUPAC Namediethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/P(=O)(OCC)OCC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28NO8P/c1-6-22-14(19)16(17-13(5)18,15(20)23-7-2)11-10-12-26(21,24-8-3)25-9-4/h10,12H,6-9,11H2,1-5H3,(H,17,18)/b12-10+
InChIKeyXBYXRZXPIYPHTN-ZRDIBKRKSA-N
XLogP2.16
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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CID 123951271
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diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
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CID 11749205
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CID 11011158
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CID 7037438

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate (CID 15415236) is diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/P(=O)(OCC)OCC)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate?
The InChIKey is XBYXRZXPIYPHTN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H28NO8P/c1-6-22-14(19)16(17-13(5)18,15(20)23-7-2)11-10-12-26(21,24-8-3)25-9-4/h10,12H,6-9,11H2,1-5H3,(H,17,18)/b12-10+.
What are the key properties of diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate?
diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate has a molecular weight of 393.37 g/mol, XLogP of 2.16, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(E)-3-diethoxyphosphorylprop-2-enyl]propanedioate is sourced from PubChem (CID 15415236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).