2-(difluoromethylsulfonylamino)-3-methylpentanoic acid

C7H13F2NO4S — CID 43200288

IUPAC2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-3-4(2)5(6(11)12)10-15(13,14)7(8)9/h4-5,7,10H,3H2,1-2H3,(H,11,12)
InChIKeyWLCJMTJPWFGPEN-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.63
Rot. Bonds6

About 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid

2-(difluoromethylsulfonylamino)-3-methylpentanoic acid (PubChem CID 43200288) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
PubChem CID43200288
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-3-4(2)5(6(11)12)10-15(13,14)7(8)9/h4-5,7,10H,3H2,1-2H3,(H,11,12)
InChIKeyWLCJMTJPWFGPEN-UHFFFAOYSA-N
XLogP0.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-trifluoromethanesulfonyl leucine
CID 61156557
(2S,3S)-Methyl 3-methyl-2-(trifluoromethylsulfonamido)pentanoate
CID 72183457
2-Methanesulfonamido-4-methylpentanoic acid
CID 4961715
methyl (2S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoate
CID 176425548
methyl (2S,3R)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoate
CID 176436275
4-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 5247422
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
3-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 43361323
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
N-(Trifluoromethylsulfonyl)-L-isoleucine
CID 61136297
(2S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 61173473
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid
CID 87148153

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid (CID 43200288) is 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid is CCC(C)C(NS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid?
The InChIKey is WLCJMTJPWFGPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-3-4(2)5(6(11)12)10-15(13,14)7(8)9/h4-5,7,10H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid?
2-(difluoromethylsulfonylamino)-3-methylpentanoic acid has a molecular weight of 245.25 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 43200288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).