[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C14H19NO4S — CID 3280828

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)(C)NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)15-12(17)9-19-13(18)7-6-10(16)11-5-4-8-20-11/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)
InChIKeyCVWSXQRWIDFLFZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.17
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3280828) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3280828
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)(C)NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)15-12(17)9-19-13(18)7-6-10(16)11-5-4-8-20-11/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)
InChIKeyCVWSXQRWIDFLFZ-UHFFFAOYSA-N
XLogP2.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 3280828) is [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC(C)(C)NC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is CVWSXQRWIDFLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,3)15-12(17)9-19-13(18)7-6-10(16)11-5-4-8-20-11/h4-5,8H,6-7,9H2,1-3H3,(H,15,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 297.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3280828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).