diethyl 2-(2-methylpropanoylamino)propanedioate

C11H19NO5 — CID 14964868

IUPACdiethyl 2-(2-methylpropanoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C11H19NO5/c1-5-16-10(14)8(11(15)17-6-2)12-9(13)7(3)4/h7-8H,5-6H2,1-4H3,(H,12,13)
InChIKeyWWYZLQQYWMHZBS-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.25
Rot. Bonds6

About diethyl 2-(2-methylpropanoylamino)propanedioate

diethyl 2-(2-methylpropanoylamino)propanedioate (PubChem CID 14964868) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is diethyl 2-(2-methylpropanoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropanoylamino)propanedioate
PubChem CID14964868
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namediethyl 2-(2-methylpropanoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C11H19NO5/c1-5-16-10(14)8(11(15)17-6-2)12-9(13)7(3)4/h7-8H,5-6H2,1-4H3,(H,12,13)
InChIKeyWWYZLQQYWMHZBS-UHFFFAOYSA-N
XLogP0.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropanoylamino)propanedioate?
The IUPAC name of diethyl 2-(2-methylpropanoylamino)propanedioate (CID 14964868) is diethyl 2-(2-methylpropanoylamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylpropanoylamino)propanedioate?
The canonical SMILES for diethyl 2-(2-methylpropanoylamino)propanedioate is CCOC(=O)C(NC(=O)C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylpropanoylamino)propanedioate?
The InChIKey is WWYZLQQYWMHZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-16-10(14)8(11(15)17-6-2)12-9(13)7(3)4/h7-8H,5-6H2,1-4H3,(H,12,13).
What are the key properties of diethyl 2-(2-methylpropanoylamino)propanedioate?
diethyl 2-(2-methylpropanoylamino)propanedioate has a molecular weight of 245.27 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropanoylamino)propanedioate is sourced from PubChem (CID 14964868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).