3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid

C9H16F3NO4S — CID 103256272

IUPAC3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid
SMILESCC(C)(CNCC(C(=O)O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C9H16F3NO4S/c1-8(2,18(3,16)17)5-13-4-6(7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyDYSAGYVJRUTTRM-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.66
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid (PubChem CID 103256272) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid
PubChem CID103256272
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid
SMILESCC(C)(CNCC(C(=O)O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C9H16F3NO4S/c1-8(2,18(3,16)17)5-13-4-6(7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyDYSAGYVJRUTTRM-UHFFFAOYSA-N
XLogP0.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid (CID 103256272) is 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid is CC(C)(CNCC(C(=O)O)C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid?
The InChIKey is DYSAGYVJRUTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-8(2,18(3,16)17)5-13-4-6(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-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid has a molecular weight of 291.29 g/mol, XLogP of 0.66, 6 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-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid is sourced from PubChem (CID 103256272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).