(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid

C6H11F2NO4S — CID 28606738

IUPAC(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO4S/c1-3(2)4(5(10)11)9-14(12,13)6(7)8/h3-4,6,9H,1-2H3,(H,10,11)/t4-/m0/s1
InChIKeyNSIQYANRFAMZIA-BYPYZUCNSA-N
MW231.22 g/mol
LogP0.24
Rot. Bonds5

About (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid

(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid (PubChem CID 28606738) has the molecular formula C6H11F2NO4S and a molecular weight of 231.22 g/mol. Its IUPAC name is (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
PubChem CID28606738
Molecular FormulaC6H11F2NO4S
Molecular Weight231.22 g/mol
Exact Mass231.04
IUPAC Name(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H11F2NO4S/c1-3(2)4(5(10)11)9-14(12,13)6(7)8/h3-4,6,9H,1-2H3,(H,10,11)/t4-/m0/s1
InChIKeyNSIQYANRFAMZIA-BYPYZUCNSA-N
XLogP0.24
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 ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methanesulfonamido-3-methylbutanoic acid
CID 10921435
2-Methanesulfonamido-3,3-dimethylbutanoic acid
CID 43468070
N-trifluoromethanesulfonyl leucine
CID 61156557
(S)-Methyl 3-methyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183441
4-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 5247422
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
2-(Trifluoromethylsulfonylamino)propanoic acid
CID 43361292
3-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 43361323
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
(2S)-2-(trifluoromethanesulfonamido)propanoic acid
CID 61131271
N-(Trifluoromethylsulfonyl)-L-isoleucine
CID 61136297
(2S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 61173473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid (CID 28606738) is (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is NSIQYANRFAMZIA-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11F2NO4S/c1-3(2)4(5(10)11)9-14(12,13)6(7)8/h3-4,6,9H,1-2H3,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid?
(2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 231.22 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoromethylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 28606738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).