methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate

C8H14F3NO4S — CID 11845167

IUPACmethyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-5(2)4-6(7(13)16-3)12-17(14,15)8(9,10)11/h5-6,12H,4H2,1-3H3/t6-/m0/s1
InChIKeyBSUWHZZRTDDSPF-LURJTMIESA-N
MW277.26 g/mol
LogP1.01
Rot. Bonds5

About methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate

methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate (PubChem CID 11845167) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate
PubChem CID11845167
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Namemethyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-5(2)4-6(7(13)16-3)12-17(14,15)8(9,10)11/h5-6,12H,4H2,1-3H3/t6-/m0/s1
InChIKeyBSUWHZZRTDDSPF-LURJTMIESA-N
XLogP1.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate (CID 11845167) is methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate is COC(=O)[C@H](CC(C)C)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate?
The InChIKey is BSUWHZZRTDDSPF-LURJTMIESA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-5(2)4-6(7(13)16-3)12-17(14,15)8(9,10)11/h5-6,12H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate?
methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate has a molecular weight of 277.26 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate is sourced from PubChem (CID 11845167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).