(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid

C7H12F3NO4S — CID 61141735

IUPAC(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-6(2,3)4(5(12)13)11-16(14,15)7(8,9)10/h4,11H,1-3H3,(H,12,13)/t4-/m1/s1
InChIKeyTUACQUQQTNLIHJ-SCSAIBSYSA-N
MW263.24 g/mol
LogP0.92
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid

(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid (PubChem CID 61141735) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid
PubChem CID61141735
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-6(2,3)4(5(12)13)11-16(14,15)7(8,9)10/h4,11H,1-3H3,(H,12,13)/t4-/m1/s1
InChIKeyTUACQUQQTNLIHJ-SCSAIBSYSA-N
XLogP0.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methanesulfonamido-3,3-dimethylbutanoic acid
CID 43468070
(S)-Methyl 3,3-dimethyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183443
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
(2S)-2-(trifluoromethylsulfonylamino)butanoic acid
CID 81671204
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid
CID 87148153
2,2,2-Trifluoroacetic acid;2-(trifluoromethylsulfonylamino)butanoic acid
CID 87783254
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonamide
CID 88453816
Trifluoromethylsulfonyl 2-amino-3-methylbutanoate
CID 134261170
trifluoromethylsulfonyl (2S)-2-amino-3-methylbutanoate
CID 134261171
(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 170632303
2,2-Dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 175243592

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid (CID 61141735) is (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid is CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid?
The InChIKey is TUACQUQQTNLIHJ-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-6(2,3)4(5(12)13)11-16(14,15)7(8,9)10/h4,11H,1-3H3,(H,12,13)/t4-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 61141735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).