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

C8H14F3NO4S — CID 170632303

IUPAC(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO4S/c1-7(2,3)5(6(13)14)12-17(15,16)4-8(9,10)11/h5,12H,4H2,1-3H3,(H,13,14)/t5-/m1/s1
InChIKeyHBKQDBQNKHGLPP-RXMQYKEDSA-N
MW277.26 g/mol
LogP0.97
Rot. Bonds4

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

(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid (PubChem CID 170632303) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
PubChem CID170632303
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO4S/c1-7(2,3)5(6(13)14)12-17(15,16)4-8(9,10)11/h5,12H,4H2,1-3H3,(H,13,14)/t5-/m1/s1
InChIKeyHBKQDBQNKHGLPP-RXMQYKEDSA-N
XLogP0.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid (CID 170632303) is (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid is CC(C)(C)[C@H](NS(=O)(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
The InChIKey is HBKQDBQNKHGLPP-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-7(2,3)5(6(13)14)12-17(15,16)4-8(9,10)11/h5,12H,4H2,1-3H3,(H,13,14)/t5-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylsulfonylamino)butanoic acid has a molecular weight of 277.26 g/mol, XLogP of 0.97, 4 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-(2,2,2-trifluoroethylsulfonylamino)butanoic acid is sourced from PubChem (CID 170632303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).