3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid

C8H14F3NO4S — CID 79789907

IUPAC3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid
SMILESCC(NCCCS(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-7(6(13)14,8(9,10)11)12-4-3-5-17(2,15)16/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyHAELUAPNIPKZIO-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.42
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid (PubChem CID 79789907) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid
PubChem CID79789907
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid
SMILESCC(NCCCS(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-7(6(13)14,8(9,10)11)12-4-3-5-17(2,15)16/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyHAELUAPNIPKZIO-UHFFFAOYSA-N
XLogP0.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.42
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid (CID 79789907) is 3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid is CC(NCCCS(C)(=O)=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid?
The InChIKey is HAELUAPNIPKZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-7(6(13)14,8(9,10)11)12-4-3-5-17(2,15)16/h12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 0.42, 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-methyl-2-(3-methylsulfonylpropylamino)propanoic acid is sourced from PubChem (CID 79789907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).