diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate

C20H27NO6 — CID 11025235

IUPACdiethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate
SMILESCCCC(=O)NC(CCC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H27NO6/c1-4-10-17(23)21-20(18(24)26-5-2,19(25)27-6-3)14-13-16(22)15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H,21,23)
InChIKeyNIURWESCMDKQQH-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.43
Rot. Bonds11

About diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate

diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate (PubChem CID 11025235) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate
PubChem CID11025235
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namediethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate
SMILESCCCC(=O)NC(CCC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H27NO6/c1-4-10-17(23)21-20(18(24)26-5-2,19(25)27-6-3)14-13-16(22)15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H,21,23)
InChIKeyNIURWESCMDKQQH-UHFFFAOYSA-N
XLogP2.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.43
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-(3-oxo-3-phenylpropyl)propanedioate?
The IUPAC name of diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate (CID 11025235) is diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate?
The canonical SMILES for diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate is CCCC(=O)NC(CCC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate?
The InChIKey is NIURWESCMDKQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-4-10-17(23)21-20(18(24)26-5-2,19(25)27-6-3)14-13-16(22)15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H,21,23).
What are the key properties of diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate?
diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate has a molecular weight of 377.44 g/mol, XLogP of 2.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate is sourced from PubChem (CID 11025235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).