4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid

C7H12F3NO4S — CID 5247422

IUPAC4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
SMILESCC(C)CC(NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-4(2)3-5(6(12)13)11-16(14,15)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyWCRXNQQKUKJBEM-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.92
Rot. Bonds5

About 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid

4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid (PubChem CID 5247422) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
PubChem CID5247422
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
SMILESCC(C)CC(NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-4(2)3-5(6(12)13)11-16(14,15)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyWCRXNQQKUKJBEM-UHFFFAOYSA-N
XLogP0.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid (CID 5247422) is 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid is CC(C)CC(NS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid?
The InChIKey is WCRXNQQKUKJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-4(2)3-5(6(12)13)11-16(14,15)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid?
4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid is sourced from PubChem (CID 5247422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).