2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid

C13H15F2NO4S — CID 62480366

IUPAC2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C13H15F2NO4S/c1-20-7-6-9(12(18)19)16-11(17)8-4-2-3-5-10(8)21-13(14)15/h2-5,9,13H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyTULDYFDGVAGYSU-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.22
Rot. Bonds8

About 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid

2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid (PubChem CID 62480366) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid
PubChem CID62480366
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C13H15F2NO4S/c1-20-7-6-9(12(18)19)16-11(17)8-4-2-3-5-10(8)21-13(14)15/h2-5,9,13H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyTULDYFDGVAGYSU-UHFFFAOYSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid (CID 62480366) is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1ccccc1SC(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid?
The InChIKey is TULDYFDGVAGYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-20-7-6-9(12(18)19)16-11(17)8-4-2-3-5-10(8)21-13(14)15/h2-5,9,13H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid?
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid has a molecular weight of 319.33 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62480366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).