diethyl 2-(2,2-dimethylpropanoylamino)propanedioate

C12H21NO5 — CID 43423034

IUPACdiethyl 2-(2,2-dimethylpropanoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyLLIUAZUALSWHQY-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.64
Rot. Bonds5

About diethyl 2-(2,2-dimethylpropanoylamino)propanedioate

diethyl 2-(2,2-dimethylpropanoylamino)propanedioate (PubChem CID 43423034) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is diethyl 2-(2,2-dimethylpropanoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2-dimethylpropanoylamino)propanedioate
PubChem CID43423034
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namediethyl 2-(2,2-dimethylpropanoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyLLIUAZUALSWHQY-UHFFFAOYSA-N
XLogP0.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.64
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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Related Compounds

diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate
CID 103021733
ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate
CID 12071981
diethyl 2-(butanoylamino)propanedioate
CID 13130446
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
ethyl 2-(2,2-dimethylpropanoylamino)-2-(2,4,6-trimethylphenyl)acetate
CID 72737307
diethyl 2-(2-propylpentanoylamino)propanedioate
CID 82989756
N-ethoxy-2,2-dimethylpropanamide
CID 60717899
ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate
CID 143719664
diethyl 2-(2-aminopentanoylamino)propanedioate
CID 119275264
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
ethyl 2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61498902
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2-dimethylpropanoylamino)propanedioate?
The IUPAC name of diethyl 2-(2,2-dimethylpropanoylamino)propanedioate (CID 43423034) is diethyl 2-(2,2-dimethylpropanoylamino)propanedioate.
What is the SMILES notation for diethyl 2-(2,2-dimethylpropanoylamino)propanedioate?
The canonical SMILES for diethyl 2-(2,2-dimethylpropanoylamino)propanedioate is CCOC(=O)C(NC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2-dimethylpropanoylamino)propanedioate?
The InChIKey is LLIUAZUALSWHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16).
What are the key properties of diethyl 2-(2,2-dimethylpropanoylamino)propanedioate?
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate has a molecular weight of 259.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2-dimethylpropanoylamino)propanedioate is sourced from PubChem (CID 43423034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).