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

C13H15F2NO3S — CID 43238919

IUPAC2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-7(2)10(12(18)19)16-11(17)8-5-3-4-6-9(8)20-13(14)15/h3-7,10,13H,1-2H3,(H,16,17)(H,18,19)
InChIKeyBPNCYDOLQKHZHR-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.84
Rot. Bonds6

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

2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid (PubChem CID 43238919) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid
PubChem CID43238919
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C13H15F2NO3S/c1-7(2)10(12(18)19)16-11(17)8-5-3-4-6-9(8)20-13(14)15/h3-7,10,13H,1-2H3,(H,16,17)(H,18,19)
InChIKeyBPNCYDOLQKHZHR-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid (CID 43238919) is 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccccc1SC(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is BPNCYDOLQKHZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-7(2)10(12(18)19)16-11(17)8-5-3-4-6-9(8)20-13(14)15/h3-7,10,13H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid?
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.84, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 43238919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).