4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid

C9H11F6NO3S — CID 103309095

IUPAC4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F6NO3S/c1-20-3-2-4(7(18)19)16-6(17)5(8(10,11)12)9(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyKNBJGTXBVIIMMW-UHFFFAOYSA-N
MW327.25 g/mol
LogP2.05
Rot. Bonds6

About 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid

4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid (PubChem CID 103309095) has the molecular formula C9H11F6NO3S and a molecular weight of 327.25 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
PubChem CID103309095
Molecular FormulaC9H11F6NO3S
Molecular Weight327.25 g/mol
Exact Mass327.04
IUPAC Name4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F6NO3S/c1-20-3-2-4(7(18)19)16-6(17)5(8(10,11)12)9(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyKNBJGTXBVIIMMW-UHFFFAOYSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid (CID 103309095) is 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid is CSCCC(NC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
The InChIKey is KNBJGTXBVIIMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO3S/c1-20-3-2-4(7(18)19)16-6(17)5(8(10,11)12)9(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid?
4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid has a molecular weight of 327.25 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 103309095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).