[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

C15H21NO4S — CID 3248529

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCC(CC)NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H21NO4S/c1-3-11(4-2)16-14(18)10-20-15(19)8-7-12(17)13-6-5-9-21-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyIPOUANQPEJKMSP-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.56
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3248529) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3248529
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCC(CC)NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C15H21NO4S/c1-3-11(4-2)16-14(18)10-20-15(19)8-7-12(17)13-6-5-9-21-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyIPOUANQPEJKMSP-UHFFFAOYSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2364043
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2364522
[2-(Cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2365065
[2-Oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4299310
4-Oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester
CID 3977672
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2103833
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2383250
[2-(Benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3269340
[2-(Tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3280828
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5053667
2-(3,5-Dimethyl-1-piperidinyl)-2-oxoethyl gamma-oxo-2-thiophenebutanoate
CID 5079617

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 3248529) is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is CCC(CC)NC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is IPOUANQPEJKMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-11(4-2)16-14(18)10-20-15(19)8-7-12(17)13-6-5-9-21-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 311.40 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3248529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).