3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid

C9H16F3NO5S — CID 79792891

IUPAC3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid
SMILESCC(C)OCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO5S/c1-6(2)18-4-5-19(16,17)13-8(3,7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyIFFLNUOJMVSXKA-UHFFFAOYSA-N
MW307.29 g/mol
LogP0.74
Rot. Bonds7

About 3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid (PubChem CID 79792891) has the molecular formula C9H16F3NO5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid
PubChem CID79792891
Molecular FormulaC9H16F3NO5S
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid
SMILESCC(C)OCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO5S/c1-6(2)18-4-5-19(16,17)13-8(3,7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyIFFLNUOJMVSXKA-UHFFFAOYSA-N
XLogP0.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 79792169
3,3,3-Trifluoro-2-methyl-2-(propan-2-ylsulfonylamino)propanoic acid
CID 79792170
2-(2,2-Dimethylpropylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792275
2-(Ethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792582
3,3,3-Trifluoro-2-methyl-2-(3-methylbutylsulfonylamino)propanoic acid
CID 79792584
3,3,3-Trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid
CID 79792680
3,3,3-Trifluoro-2-methyl-2-(oxan-4-ylsulfonylamino)propanoic acid
CID 79792997
3,3,3-Trifluoro-2-methyl-2-(2-methylpropylsulfonylamino)propanoic acid
CID 79792998
3,3,3-Trifluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpropanoic acid
CID 79793002
2-(2-Ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793003
2-(Butylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793102
3,3,3-Trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid
CID 79793189

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid (CID 79792891) is 3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid is CC(C)OCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid?
The InChIKey is IFFLNUOJMVSXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S/c1-6(2)18-4-5-19(16,17)13-8(3,7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid has a molecular weight of 307.29 g/mol, XLogP of 0.74, 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-methyl-2-(2-propan-2-yloxyethylsulfonylamino)propanoic acid is sourced from PubChem (CID 79792891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).