3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid

C11H11F2NO3S — CID 43240524

IUPAC3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C11H11F2NO3S/c12-11(13)18-8-4-2-1-3-7(8)10(17)14-6-5-9(15)16/h1-4,11H,5-6H2,(H,14,17)(H,15,16)
InChIKeyGUEQAEQDAOWYEC-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.21
Rot. Bonds6

About 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid

3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid (PubChem CID 43240524) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
PubChem CID43240524
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C11H11F2NO3S/c12-11(13)18-8-4-2-1-3-7(8)10(17)14-6-5-9(15)16/h1-4,11H,5-6H2,(H,14,17)(H,15,16)
InChIKeyGUEQAEQDAOWYEC-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid (CID 43240524) is 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccccc1SC(F)F.
What is the InChIKey of 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
The InChIKey is GUEQAEQDAOWYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c12-11(13)18-8-4-2-1-3-7(8)10(17)14-6-5-9(15)16/h1-4,11H,5-6H2,(H,14,17)(H,15,16).
What are the key properties of 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid?
3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid has a molecular weight of 275.28 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 43240524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).