diethyl 2-acetamido-2-(4-azidobutyl)propanedioate

C13H22N4O5 — CID 86637846

IUPACdiethyl 2-acetamido-2-(4-azidobutyl)propanedioate
SMILESCCOC(=O)C(CCCCN=[N+]=[N-])(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H22N4O5/c1-4-21-11(19)13(16-10(3)18,12(20)22-5-2)8-6-7-9-15-17-14/h4-9H2,1-3H3,(H,16,18)
InChIKeyYUXMHIDVCHQKBF-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.47
Rot. Bonds10

About diethyl 2-acetamido-2-(4-azidobutyl)propanedioate

diethyl 2-acetamido-2-(4-azidobutyl)propanedioate (PubChem CID 86637846) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(4-azidobutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(4-azidobutyl)propanedioate
PubChem CID86637846
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Namediethyl 2-acetamido-2-(4-azidobutyl)propanedioate
SMILESCCOC(=O)C(CCCCN=[N+]=[N-])(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H22N4O5/c1-4-21-11(19)13(16-10(3)18,12(20)22-5-2)8-6-7-9-15-17-14/h4-9H2,1-3H3,(H,16,18)
InChIKeyYUXMHIDVCHQKBF-UHFFFAOYSA-N
XLogP1.47
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze diethyl 2-acetamido-2-(4-azidobutyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-acetamido-6-azido-3-methylhexanoate
CID 123886364
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
diethyl 2-acetamido-2-[4-(2-oxo-1,3-oxazolidin-3-yl)butyl]propanedioate
CID 537221
ethyl 13-azido-2,2-difluoro-4-iodotridecanoate
CID 162415152
ethyl 2-anilino-6-azido-2-cyanohexanoate
CID 172561805
CID 175973477
CID 175973477
ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate
CID 150773857
diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
CID 10807990
ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
1-azido-5-ethyl-5-methylheptane
CID 151097241
diethyl 2-acetamido-2-(5-indol-1-yl-5-oxopentyl)propanedioate
CID 11112492
5-azidopentyl acetate
CID 11159583

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-(4-azidobutyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(4-azidobutyl)propanedioate (CID 86637846) is diethyl 2-acetamido-2-(4-azidobutyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(4-azidobutyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(4-azidobutyl)propanedioate is CCOC(=O)C(CCCCN=[N+]=[N-])(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(4-azidobutyl)propanedioate?
The InChIKey is YUXMHIDVCHQKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-4-21-11(19)13(16-10(3)18,12(20)22-5-2)8-6-7-9-15-17-14/h4-9H2,1-3H3,(H,16,18).
What are the key properties of diethyl 2-acetamido-2-(4-azidobutyl)propanedioate?
diethyl 2-acetamido-2-(4-azidobutyl)propanedioate has a molecular weight of 314.34 g/mol, XLogP of 1.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(4-azidobutyl)propanedioate is sourced from PubChem (CID 86637846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).