3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid

C9H19NO4S — CID 65266114

IUPAC3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid
SMILESCCS(=O)(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H19NO4S/c1-6-15(13,14)10-9(4,5)8(2,3)7(11)12/h10H,6H2,1-5H3,(H,11,12)
InChIKeyUBROPQVBCZIEHB-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.82
Rot. Bonds5

About 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid

3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65266114) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65266114
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid
SMILESCCS(=O)(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H19NO4S/c1-6-15(13,14)10-9(4,5)8(2,3)7(11)12/h10H,6H2,1-5H3,(H,11,12)
InChIKeyUBROPQVBCZIEHB-UHFFFAOYSA-N
XLogP0.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid 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 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid (CID 65266114) is 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid is CCS(=O)(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is UBROPQVBCZIEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-6-15(13,14)10-9(4,5)8(2,3)7(11)12/h10H,6H2,1-5H3,(H,11,12).
What are the key properties of 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid?
3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 237.32 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).