diethyl 2-(2-propylpentanoylamino)propanedioate

C15H27NO5 — CID 82989756

IUPACdiethyl 2-(2-propylpentanoylamino)propanedioate
SMILESCCCC(CCC)C(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H27NO5/c1-5-9-11(10-6-2)13(17)16-12(14(18)20-7-3)15(19)21-8-4/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyPBKZHISTAMCUSY-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.81
Rot. Bonds10

About diethyl 2-(2-propylpentanoylamino)propanedioate

diethyl 2-(2-propylpentanoylamino)propanedioate (PubChem CID 82989756) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is diethyl 2-(2-propylpentanoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-propylpentanoylamino)propanedioate
PubChem CID82989756
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Namediethyl 2-(2-propylpentanoylamino)propanedioate
SMILESCCCC(CCC)C(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H27NO5/c1-5-9-11(10-6-2)13(17)16-12(14(18)20-7-3)15(19)21-8-4/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyPBKZHISTAMCUSY-UHFFFAOYSA-N
XLogP1.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.81
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-aminopentanoylamino)propanedioate
CID 119275264
N-ethoxy-2-propylpentanamide
CID 115532275
3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid
CID 19068515
ethyl 3-(2-propylpentanoylamino)propanoate
CID 23363631
ethene;ethyl 2-propylpentanoate
CID 160741230
N-butan-2-yl-2-propylpentanamide
CID 115532227
diethyl 2-(butanoylamino)propanedioate
CID 13130446
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride
CID 120559501
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-propylpentanamide
CID 82983954

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-propylpentanoylamino)propanedioate?
The IUPAC name of diethyl 2-(2-propylpentanoylamino)propanedioate (CID 82989756) is diethyl 2-(2-propylpentanoylamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-propylpentanoylamino)propanedioate?
The canonical SMILES for diethyl 2-(2-propylpentanoylamino)propanedioate is CCCC(CCC)C(=O)NC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-propylpentanoylamino)propanedioate?
The InChIKey is PBKZHISTAMCUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-5-9-11(10-6-2)13(17)16-12(14(18)20-7-3)15(19)21-8-4/h11-12H,5-10H2,1-4H3,(H,16,17).
What are the key properties of diethyl 2-(2-propylpentanoylamino)propanedioate?
diethyl 2-(2-propylpentanoylamino)propanedioate has a molecular weight of 301.38 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-propylpentanoylamino)propanedioate is sourced from PubChem (CID 82989756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).