sodium diethyl 2-acetamidopropanedioate

C9H14NNaO5 — CID 11010044

IUPACsodium diethyl 2-acetamidopropanedioate
SMILESCCOC(=O)[C-](NC(C)=O)C(=O)OCC.[Na+]
InChIInChI=1S/C9H14NO5.Na/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;/h4-5H2,1-3H3,(H,10,11);/q-1;+1
InChIKeyODJNXGDOBQLTAH-UHFFFAOYSA-N
MW239.20 g/mol
LogP-3.22
Rot. Bonds5

About sodium diethyl 2-acetamidopropanedioate

sodium diethyl 2-acetamidopropanedioate (PubChem CID 11010044) has the molecular formula C9H14NNaO5 and a molecular weight of 239.20 g/mol. Its IUPAC name is sodium diethyl 2-acetamidopropanedioate.

Molecular Properties

Compound Namesodium diethyl 2-acetamidopropanedioate
PubChem CID11010044
Molecular FormulaC9H14NNaO5
Molecular Weight239.20 g/mol
Exact Mass239.08
IUPAC Namesodium diethyl 2-acetamidopropanedioate
SMILESCCOC(=O)[C-](NC(C)=O)C(=O)OCC.[Na+]
InChIInChI=1S/C9H14NO5.Na/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;/h4-5H2,1-3H3,(H,10,11);/q-1;+1
InChIKeyODJNXGDOBQLTAH-UHFFFAOYSA-N
XLogP-3.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 5-3.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium ethyl 2-methylpropanoate
CID 21400557
CID 175796855
CID 175796855
ethyl 2,2-difluoroacetate;tungsten(2+)
CID 21037782
sodium;ethyl carbonochloridate;hydroxide
CID 159645066
sodium;ethyl acetate;hydroxide;hydrate
CID 174492243
CID 175269376
CID 175269376
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
ethanol;ethyl methyl carbonate
CID 161101393
magnesium;ethyl acetate;dihydroxide
CID 174721509
diethyl carbonate;ethane-1,2-diol
CID 19764063
sodium;ethyl acetate;iodide
CID 175319293
ethyl carbamate
CID 158786750

Frequently Asked Questions

What is the IUPAC name of sodium diethyl 2-acetamidopropanedioate?
The IUPAC name of sodium diethyl 2-acetamidopropanedioate (CID 11010044) is sodium diethyl 2-acetamidopropanedioate.
What is the SMILES notation for sodium diethyl 2-acetamidopropanedioate?
The canonical SMILES for sodium diethyl 2-acetamidopropanedioate is CCOC(=O)[C-](NC(C)=O)C(=O)OCC.[Na+].
What is the InChIKey of sodium diethyl 2-acetamidopropanedioate?
The InChIKey is ODJNXGDOBQLTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO5.Na/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;/h4-5H2,1-3H3,(H,10,11);/q-1;+1.
What are the key properties of sodium diethyl 2-acetamidopropanedioate?
sodium diethyl 2-acetamidopropanedioate has a molecular weight of 239.20 g/mol, XLogP of -3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium diethyl 2-acetamidopropanedioate is sourced from PubChem (CID 11010044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).