[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C13H21NO5S — CID 46685735

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCCC(C)(C)NC(=O)COC(=O)CC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H21NO5S/c1-4-13(2,3)14-11(15)8-19-12(16)7-10-5-6-20(17,18)9-10/h5-6,10H,4,7-9H2,1-3H3,(H,14,15)
InChIKeyBORNCULCJBKJAL-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.78
Rot. Bonds6

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 46685735) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID46685735
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCCC(C)(C)NC(=O)COC(=O)CC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H21NO5S/c1-4-13(2,3)14-11(15)8-19-12(16)7-10-5-6-20(17,18)9-10/h5-6,10H,4,7-9H2,1-3H3,(H,14,15)
InChIKeyBORNCULCJBKJAL-UHFFFAOYSA-N
XLogP0.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
CID 7116289
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640871
[2-(3-iodoanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640502
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55442221
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55442286
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 9492401
ethyl 4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]oxybenzoate
CID 9455793
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)acetamide
CID 166203022
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 78442606
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride
CID 13356225
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 71901844
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640637

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 46685735) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is CCC(C)(C)NC(=O)COC(=O)CC1C=CS(=O)(=O)C1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is BORNCULCJBKJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-4-13(2,3)14-11(15)8-19-12(16)7-10-5-6-20(17,18)9-10/h5-6,10H,4,7-9H2,1-3H3,(H,14,15).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 303.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 46685735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).