diethyl 2-(butanoylamino)-2-phenacylpropanedioate

C19H25NO6 — CID 10882996

IUPACdiethyl 2-(butanoylamino)-2-phenacylpropanedioate
SMILESCCCC(=O)NC(CC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H25NO6/c1-4-10-16(22)20-19(17(23)25-5-2,18(24)26-6-3)13-15(21)14-11-8-7-9-12-14/h7-9,11-12H,4-6,10,13H2,1-3H3,(H,20,22)
InChIKeyRDEFHBPGVXLMKA-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.04
Rot. Bonds10

About diethyl 2-(butanoylamino)-2-phenacylpropanedioate

diethyl 2-(butanoylamino)-2-phenacylpropanedioate (PubChem CID 10882996) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is diethyl 2-(butanoylamino)-2-phenacylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(butanoylamino)-2-phenacylpropanedioate
PubChem CID10882996
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namediethyl 2-(butanoylamino)-2-phenacylpropanedioate
SMILESCCCC(=O)NC(CC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H25NO6/c1-4-10-16(22)20-19(17(23)25-5-2,18(24)26-6-3)13-15(21)14-11-8-7-9-12-14/h7-9,11-12H,4-6,10,13H2,1-3H3,(H,20,22)
InChIKeyRDEFHBPGVXLMKA-UHFFFAOYSA-N
XLogP2.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(butanoylamino)-2-phenacylpropanedioate?
The IUPAC name of diethyl 2-(butanoylamino)-2-phenacylpropanedioate (CID 10882996) is diethyl 2-(butanoylamino)-2-phenacylpropanedioate.
What is the SMILES notation for diethyl 2-(butanoylamino)-2-phenacylpropanedioate?
The canonical SMILES for diethyl 2-(butanoylamino)-2-phenacylpropanedioate is CCCC(=O)NC(CC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(butanoylamino)-2-phenacylpropanedioate?
The InChIKey is RDEFHBPGVXLMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-4-10-16(22)20-19(17(23)25-5-2,18(24)26-6-3)13-15(21)14-11-8-7-9-12-14/h7-9,11-12H,4-6,10,13H2,1-3H3,(H,20,22).
What are the key properties of diethyl 2-(butanoylamino)-2-phenacylpropanedioate?
diethyl 2-(butanoylamino)-2-phenacylpropanedioate has a molecular weight of 363.41 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(butanoylamino)-2-phenacylpropanedioate is sourced from PubChem (CID 10882996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).