diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate

C20H27NO6 — CID 11090151

IUPACdiethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate
SMILESCCCC(=O)NC(C(=O)OCC)(C(=O)OCC)C(C)C(=O)c1ccccc1
InChIInChI=1S/C20H27NO6/c1-5-11-16(22)21-20(18(24)26-6-2,19(25)27-7-3)14(4)17(23)15-12-9-8-10-13-15/h8-10,12-14H,5-7,11H2,1-4H3,(H,21,22)
InChIKeyIBOIPPRGPSLONZ-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.29
Rot. Bonds10

About diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate

diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate (PubChem CID 11090151) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate
PubChem CID11090151
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namediethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate
SMILESCCCC(=O)NC(C(=O)OCC)(C(=O)OCC)C(C)C(=O)c1ccccc1
InChIInChI=1S/C20H27NO6/c1-5-11-16(22)21-20(18(24)26-6-2,19(25)27-7-3)14(4)17(23)15-12-9-8-10-13-15/h8-10,12-14H,5-7,11H2,1-4H3,(H,21,22)
InChIKeyIBOIPPRGPSLONZ-UHFFFAOYSA-N
XLogP2.29
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.29
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-(1-oxo-1-phenylpropan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate (CID 11090151) is diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate is CCCC(=O)NC(C(=O)OCC)(C(=O)OCC)C(C)C(=O)c1ccccc1.
What is the InChIKey of diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate?
The InChIKey is IBOIPPRGPSLONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-5-11-16(22)21-20(18(24)26-6-2,19(25)27-7-3)14(4)17(23)15-12-9-8-10-13-15/h8-10,12-14H,5-7,11H2,1-4H3,(H,21,22).
What are the key properties of diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate?
diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate has a molecular weight of 377.44 g/mol, XLogP of 2.29, 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-(1-oxo-1-phenylpropan-2-yl)propanedioate is sourced from PubChem (CID 11090151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).