tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate

C13H25NO5S — CID 59440481

IUPACtert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate
SMILESCCC(C)(C)C(=O)NS(=O)(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5S/c1-7-13(5,6)11(16)14-20(17,18)9-8-10(15)19-12(2,3)4/h7-9H2,1-6H3,(H,14,16)
InChIKeyUUUGUQXSMQIBOB-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.60
Rot. Bonds6

About tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate

tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate (PubChem CID 59440481) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate
PubChem CID59440481
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Nametert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate
SMILESCCC(C)(C)C(=O)NS(=O)(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5S/c1-7-13(5,6)11(16)14-20(17,18)9-8-10(15)19-12(2,3)4/h7-9H2,1-6H3,(H,14,16)
InChIKeyUUUGUQXSMQIBOB-UHFFFAOYSA-N
XLogP1.60
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate?
The IUPAC name of tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate (CID 59440481) is tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate.
What is the SMILES notation for tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate?
The canonical SMILES for tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate is CCC(C)(C)C(=O)NS(=O)(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate?
The InChIKey is UUUGUQXSMQIBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-7-13(5,6)11(16)14-20(17,18)9-8-10(15)19-12(2,3)4/h7-9H2,1-6H3,(H,14,16).
What are the key properties of tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate?
tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate has a molecular weight of 307.41 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-dimethylbutanoylsulfamoyl)propanoate is sourced from PubChem (CID 59440481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).