4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid

C8H15F2NO4S — CID 60829785

IUPAC4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C8H15F2NO4S/c1-6(2)11(5-3-4-7(12)13)16(14,15)8(9)10/h6,8H,3-5H2,1-2H3,(H,12,13)
InChIKeyUSJDEMDSTTYFKL-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.11
Rot. Bonds7

About 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid

4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid (PubChem CID 60829785) has the molecular formula C8H15F2NO4S and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
PubChem CID60829785
Molecular FormulaC8H15F2NO4S
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Name4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C8H15F2NO4S/c1-6(2)11(5-3-4-7(12)13)16(14,15)8(9)10/h6,8H,3-5H2,1-2H3,(H,12,13)
InChIKeyUSJDEMDSTTYFKL-UHFFFAOYSA-N
XLogP1.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
CID 87153880
4-[Difluoromethylsulfonyl(methyl)amino]butanoic acid
CID 43151883
4-[Methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 43172920
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876267
4-[Propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
3-[Difluoromethylsulfonyl(propan-2-yl)amino]propanoic acid
CID 60829657
4-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60952310
3-[Ethyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 62826532
3-[Difluoromethylsulfonyl(ethyl)amino]butanoic acid
CID 62827606
4-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83067801
4-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83068099

Frequently Asked Questions

What is the IUPAC name of 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid (CID 60829785) is 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)C(F)F.
What is the InChIKey of 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid?
The InChIKey is USJDEMDSTTYFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO4S/c1-6(2)11(5-3-4-7(12)13)16(14,15)8(9)10/h6,8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid?
4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60829785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).