2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid

C11H11F2NO3S — CID 43092048

IUPAC2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(10(16)17)14-9(15)7-4-2-3-5-8(7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17)
InChIKeyQJUDFIFTVSYGJL-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.20
Rot. Bonds5

About 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid

2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid (PubChem CID 43092048) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
PubChem CID43092048
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C11H11F2NO3S/c1-6(10(16)17)14-9(15)7-4-2-3-5-8(7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17)
InChIKeyQJUDFIFTVSYGJL-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid (CID 43092048) is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid is CC(NC(=O)c1ccccc1SC(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The InChIKey is QJUDFIFTVSYGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-6(10(16)17)14-9(15)7-4-2-3-5-8(7)18-11(12)13/h2-6,11H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid has a molecular weight of 275.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 43092048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).