diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate

C16H28N2O5S — CID 23206143

IUPACdiethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate
SMILESCCOC(=O)C(CCCN1CCSCC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28N2O5S/c1-4-22-14(20)16(17-13(3)19,15(21)23-5-2)7-6-8-18-9-11-24-12-10-18/h4-12H2,1-3H3,(H,17,19)
InChIKeyORWUHLLVKRWYQC-UHFFFAOYSA-N
MW360.48 g/mol
LogP0.82
Rot. Bonds9

About diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate

diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate (PubChem CID 23206143) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate
PubChem CID23206143
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Namediethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate
SMILESCCOC(=O)C(CCCN1CCSCC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28N2O5S/c1-4-22-14(20)16(17-13(3)19,15(21)23-5-2)7-6-8-18-9-11-24-12-10-18/h4-12H2,1-3H3,(H,17,19)
InChIKeyORWUHLLVKRWYQC-UHFFFAOYSA-N
XLogP0.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 50.82
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-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate (CID 23206143) is diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate is CCOC(=O)C(CCCN1CCSCC1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate?
The InChIKey is ORWUHLLVKRWYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-4-22-14(20)16(17-13(3)19,15(21)23-5-2)7-6-8-18-9-11-24-12-10-18/h4-12H2,1-3H3,(H,17,19).
What are the key properties of diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate?
diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate has a molecular weight of 360.48 g/mol, XLogP of 0.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(3-thiomorpholin-4-ylpropyl)propanedioate is sourced from PubChem (CID 23206143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).