2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid

C11H13F2NO4S — CID 43469217

IUPAC2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C11H13F2NO4S/c1-2-7(10(16)17)14-9(15)8-4-3-6(18-8)5-19-11(12)13/h3-4,7,11H,2,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyQVSXAJJTYMLFOI-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.33
Rot. Bonds7

About 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid

2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid (PubChem CID 43469217) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid
PubChem CID43469217
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C11H13F2NO4S/c1-2-7(10(16)17)14-9(15)8-4-3-6(18-8)5-19-11(12)13/h3-4,7,11H,2,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyQVSXAJJTYMLFOI-UHFFFAOYSA-N
XLogP2.33
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid (CID 43469217) is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid is CCC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O.
What is the InChIKey of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid?
The InChIKey is QVSXAJJTYMLFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-2-7(10(16)17)14-9(15)8-4-3-6(18-8)5-19-11(12)13/h3-4,7,11H,2,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid?
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid has a molecular weight of 293.29 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 43469217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).