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

C13H17F2NO4S — CID 43170138

IUPAC2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-7(2)5-9(12(18)19)16-11(17)10-4-3-8(20-10)6-21-13(14)15/h3-4,7,9,13H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHVUDXUVRIOTZGS-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.96
Rot. Bonds8

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

2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 43170138) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID43170138
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-7(2)5-9(12(18)19)16-11(17)10-4-3-8(20-10)6-21-13(14)15/h3-4,7,9,13H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHVUDXUVRIOTZGS-UHFFFAOYSA-N
XLogP2.96
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.96
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]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid (CID 43170138) is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O.
What is the InChIKey of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is HVUDXUVRIOTZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-7(2)5-9(12(18)19)16-11(17)10-4-3-8(20-10)6-21-13(14)15/h3-4,7,9,13H,5-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid?
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 321.35 g/mol, XLogP of 2.96, 8 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]-4-methylpentanoic acid is sourced from PubChem (CID 43170138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).