3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid

C7H12F3NO4S — CID 65221062

IUPAC3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
SMILESCC(C)C(CNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-4(2)5(6(12)13)3-11-16(14,15)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyNMXDRALVRHYVEJ-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.78
Rot. Bonds5

About 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid

3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid (PubChem CID 65221062) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
PubChem CID65221062
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
SMILESCC(C)C(CNS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-4(2)5(6(12)13)3-11-16(14,15)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyNMXDRALVRHYVEJ-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
2,2-Dimethyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 175243592
3-Methyl-3-(trifluoromethylsulfonylamino)butanoic acid
CID 18630336
3-(Trifluoromethylsulfonylamino)butanoic acid
CID 43172959
3-(Difluoromethylsulfonylamino)butanoic acid
CID 43359122
3-(Difluoromethylsulfonylamino)-2-methylpropanoic acid
CID 62675169
2-Methyl-3-(trifluoromethylsulfonylamino)propanoic acid
CID 62675701
2-[(Difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid
CID 65220852
2-[(Difluoromethylsulfonylamino)methyl]butanoic acid
CID 65222288
2-[(Trifluoromethylsulfonylamino)methyl]butanoic acid
CID 65222297
2-[(Difluoromethylsulfonylamino)methyl]pentanoic acid
CID 65222512

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid (CID 65221062) is 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid is CC(C)C(CNS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid?
The InChIKey is NMXDRALVRHYVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-4(2)5(6(12)13)3-11-16(14,15)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid?
3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid is sourced from PubChem (CID 65221062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).