diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate

C20H27NO7 — CID 10938046

IUPACdiethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate
SMILESCCCC(=O)NC(CC(=O)c1cccc(OC)c1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H27NO7/c1-5-9-17(23)21-20(18(24)27-6-2,19(25)28-7-3)13-16(22)14-10-8-11-15(12-14)26-4/h8,10-12H,5-7,9,13H2,1-4H3,(H,21,23)
InChIKeyAXTPTULOWJCGTO-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.05
Rot. Bonds11

About diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate

diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate (PubChem CID 10938046) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate
PubChem CID10938046
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Namediethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate
SMILESCCCC(=O)NC(CC(=O)c1cccc(OC)c1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H27NO7/c1-5-9-17(23)21-20(18(24)27-6-2,19(25)28-7-3)13-16(22)14-10-8-11-15(12-14)26-4/h8,10-12H,5-7,9,13H2,1-4H3,(H,21,23)
InChIKeyAXTPTULOWJCGTO-UHFFFAOYSA-N
XLogP2.05
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate (CID 10938046) is diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate is CCCC(=O)NC(CC(=O)c1cccc(OC)c1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate?
The InChIKey is AXTPTULOWJCGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7/c1-5-9-17(23)21-20(18(24)27-6-2,19(25)28-7-3)13-16(22)14-10-8-11-15(12-14)26-4/h8,10-12H,5-7,9,13H2,1-4H3,(H,21,23).
What are the key properties of diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate?
diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate has a molecular weight of 393.44 g/mol, XLogP of 2.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(butanoylamino)-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 10938046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).