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

C9H16F3NO2S — CID 103251071

IUPAC3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid
SMILESCSCC(C)CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-6(5-16-2)3-13-4-7(8(14)15)9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyKNRUYHPKNDYYHZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.84
Rot. Bonds7

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

3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid (PubChem CID 103251071) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid
PubChem CID103251071
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid
SMILESCSCC(C)CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-6(5-16-2)3-13-4-7(8(14)15)9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyKNRUYHPKNDYYHZ-UHFFFAOYSA-N
XLogP1.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid with MolForge

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Related Compounds

2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]propanoic acid
CID 63966934
3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanoic acid
CID 103238257
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103253838
4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid
CID 63966932
3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid
CID 103242080
3,3,3-trifluoro-2-[[(4-methylcyclohexyl)methylamino]methyl]propanoic acid
CID 103250453
3,3,3-trifluoro-2-[(3-methylpentan-2-ylamino)methyl]propanoic acid
CID 103244075
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103268682
3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid
CID 107414113
(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 107840060

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid (CID 103251071) is 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid is CSCC(C)CNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid?
The InChIKey is KNRUYHPKNDYYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-6(5-16-2)3-13-4-7(8(14)15)9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid is sourced from PubChem (CID 103251071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).