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

C12H12F2N2O4S — CID 43240233

IUPAC4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C12H12F2N2O4S/c13-12(14)21-8-4-2-1-3-6(8)10(18)16-7(11(19)20)5-9(15)17/h1-4,7,12H,5H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyDCWMBXGIIQPBKK-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.06
Rot. Bonds7

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

4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid (PubChem CID 43240233) has the molecular formula C12H12F2N2O4S and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid
PubChem CID43240233
Molecular FormulaC12H12F2N2O4S
Molecular Weight318.30 g/mol
Exact Mass318.05
IUPAC Name4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccccc1SC(F)F)C(=O)O
InChIInChI=1S/C12H12F2N2O4S/c13-12(14)21-8-4-2-1-3-6(8)10(18)16-7(11(19)20)5-9(15)17/h1-4,7,12H,5H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyDCWMBXGIIQPBKK-UHFFFAOYSA-N
XLogP1.06
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid (CID 43240233) is 4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1ccccc1SC(F)F)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid?
The InChIKey is DCWMBXGIIQPBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4S/c13-12(14)21-8-4-2-1-3-6(8)10(18)16-7(11(19)20)5-9(15)17/h1-4,7,12H,5H2,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid has a molecular weight of 318.30 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).