4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid

C11H13F2NO4S — CID 43170710

IUPAC4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C11H13F2NO4S/c12-11(13)19-6-7-3-4-8(18-7)10(17)14-5-1-2-9(15)16/h3-4,11H,1-2,5-6H2,(H,14,17)(H,15,16)
InChIKeyAQQSRIJIFZFDAC-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.33
Rot. Bonds8

About 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid

4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid (PubChem CID 43170710) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid
PubChem CID43170710
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C11H13F2NO4S/c12-11(13)19-6-7-3-4-8(18-7)10(17)14-5-1-2-9(15)16/h3-4,11H,1-2,5-6H2,(H,14,17)(H,15,16)
InChIKeyAQQSRIJIFZFDAC-UHFFFAOYSA-N
XLogP2.33
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid (CID 43170710) is 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ccc(CSC(F)F)o1.
What is the InChIKey of 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid?
The InChIKey is AQQSRIJIFZFDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c12-11(13)19-6-7-3-4-8(18-7)10(17)14-5-1-2-9(15)16/h3-4,11H,1-2,5-6H2,(H,14,17)(H,15,16).
What are the key properties of 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid?
4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid has a molecular weight of 293.29 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 43170710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).