3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid

C10H18F3NO4S — CID 83068695

IUPAC3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid
SMILESCC(C)C(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-7(2)8(9(15)16)6-14-19(17,18)5-3-4-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyBHHYRKKMUOUOPY-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.61
Rot. Bonds8

About 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid

3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid (PubChem CID 83068695) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid
PubChem CID83068695
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid
SMILESCC(C)C(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-7(2)8(9(15)16)6-14-19(17,18)5-3-4-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyBHHYRKKMUOUOPY-UHFFFAOYSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 87782398
2-[(Difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid
CID 65220852
3-Methyl-2-[(trifluoromethylsulfonylamino)methyl]butanoic acid
CID 65221062
2-[(Difluoromethylsulfonylamino)methyl]butanoic acid
CID 65222288
2-[(Trifluoromethylsulfonylamino)methyl]butanoic acid
CID 65222297
(2S)-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067728
2,2,3-Trimethyl-3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067732
2-Methyl-4-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067808
2,2-Dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83067810
3-Methyl-4-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067884
2-Ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid
CID 83067885
3-[(4,4,4-Trifluorobutylsulfonylamino)methyl]pentanoic acid
CID 83067959

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid (CID 83068695) is 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid is CC(C)C(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid?
The InChIKey is BHHYRKKMUOUOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-7(2)8(9(15)16)6-14-19(17,18)5-3-4-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid?
3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid has a molecular weight of 305.32 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid is sourced from PubChem (CID 83068695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).