2-(difluoromethylsulfonylamino)-2-methylbutanoic acid

C6H11F2NO4S — CID 79792378

IUPAC2-(difluoromethylsulfonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO4S/c1-3-6(2,4(10)11)9-14(12,13)5(7)8/h5,9H,3H2,1-2H3,(H,10,11)
InChIKeyZXVAGWBXMAVPLQ-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.38
Rot. Bonds5

About 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid

2-(difluoromethylsulfonylamino)-2-methylbutanoic acid (PubChem CID 79792378) has the molecular formula C6H11F2NO4S and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(difluoromethylsulfonylamino)-2-methylbutanoic acid
PubChem CID79792378
Molecular FormulaC6H11F2NO4S
Molecular Weight231.22 g/mol
Exact Mass231.04
IUPAC Name2-(difluoromethylsulfonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO4S/c1-3-6(2,4(10)11)9-14(12,13)5(7)8/h5,9H,3H2,1-2H3,(H,10,11)
InChIKeyZXVAGWBXMAVPLQ-UHFFFAOYSA-N
XLogP0.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-N-[(trifluoromethyl)sulfonyl]alanine
CID 23236625
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonamide
CID 88453816
3-Methyl-3-(trifluoromethylsulfonylamino)butanoic acid
CID 18630336
(2R)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 28606732
(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 28606738
2-(Difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 43200283
2-(Difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 43468055
2-(Difluoromethylsulfonylamino)butanoic acid
CID 43470017
2-(Difluoromethylsulfonylamino)-2-methylpentanoic acid
CID 43619244
2-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 43619261

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid (CID 79792378) is 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid is CCC(C)(NS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid?
The InChIKey is ZXVAGWBXMAVPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO4S/c1-3-6(2,4(10)11)9-14(12,13)5(7)8/h5,9H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid?
2-(difluoromethylsulfonylamino)-2-methylbutanoic acid has a molecular weight of 231.22 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 79792378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).