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

C12H25NO4S — CID 65266067

IUPAC3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(C)CS(=O)(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H25NO4S/c1-10(2,3)8-18(16,17)13-12(6,7)11(4,5)9(14)15/h13H,8H2,1-7H3,(H,14,15)
InChIKeyJIBKKQPRCFNEIM-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.84
Rot. Bonds5

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

3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65266067) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65266067
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Name3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(C)CS(=O)(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H25NO4S/c1-10(2,3)8-18(16,17)13-12(6,7)11(4,5)9(14)15/h13H,8H2,1-7H3,(H,14,15)
InChIKeyJIBKKQPRCFNEIM-UHFFFAOYSA-N
XLogP1.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid (CID 65266067) is 3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid is CC(C)(C)CS(=O)(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is JIBKKQPRCFNEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-10(2,3)8-18(16,17)13-12(6,7)11(4,5)9(14)15/h13H,8H2,1-7H3,(H,14,15).
What are the key properties of 3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid?
3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 279.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylsulfonylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).