3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid

C8H14F3NO5S — CID 79793191

IUPAC3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid
SMILESCOCCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-7(6(13)14,8(9,10)11)12-18(15,16)5-3-4-17-2/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyKNPRSMUZZPXXPY-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.35
Rot. Bonds7

About 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid (PubChem CID 79793191) has the molecular formula C8H14F3NO5S and a molecular weight of 293.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid
PubChem CID79793191
Molecular FormulaC8H14F3NO5S
Molecular Weight293.26 g/mol
Exact Mass293.05
IUPAC Name3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid
SMILESCOCCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-7(6(13)14,8(9,10)11)12-18(15,16)5-3-4-17-2/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyKNPRSMUZZPXXPY-UHFFFAOYSA-N
XLogP0.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid
CID 79792891
2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid
CID 79806636
3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid
CID 104648495
3,3,3-trifluoro-2-methyl-2-(2-methylpropylsulfonylamino)propanoic acid
CID 79792998
3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid
CID 79790456
N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypropane-1-sulfonamide
CID 63289872
3,3,3-trifluoro-2-(2-methoxyethylamino)-2-methylpropanoic acid
CID 79792013
N-(2-amino-2-methylpropyl)-3-methoxypropane-1-sulfonamide
CID 115303463
3,3,3-trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid
CID 79792170
N-(1-bromo-2-methylbutan-2-yl)-3-methoxypropane-1-sulfonamide
CID 114293791
2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788947
N-(3-amino-2,2-dimethylpropyl)-3-methoxypropane-1-sulfonamide
CID 115365924

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid (CID 79793191) is 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid is COCCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid?
The InChIKey is KNPRSMUZZPXXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO5S/c1-7(6(13)14,8(9,10)11)12-18(15,16)5-3-4-17-2/h12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid has a molecular weight of 293.26 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79793191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).