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

C13H17F2NO4S — CID 43618801

IUPAC2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-3-6-13(2,11(18)19)16-10(17)9-5-4-8(20-9)7-21-12(14)15/h4-5,12H,3,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPFWYVQNHTMDWJF-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.11
Rot. Bonds8

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

2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 43618801) 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]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid
PubChem CID43618801
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-3-6-13(2,11(18)19)16-10(17)9-5-4-8(20-9)7-21-12(14)15/h4-5,12H,3,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPFWYVQNHTMDWJF-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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]-2-methylpentanoic acid?
The IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid (CID 43618801) is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O.
What is the InChIKey of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid?
The InChIKey is PFWYVQNHTMDWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-3-6-13(2,11(18)19)16-10(17)9-5-4-8(20-9)7-21-12(14)15/h4-5,12H,3,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid?
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 321.35 g/mol, XLogP of 3.11, 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]-2-methylpentanoic acid is sourced from PubChem (CID 43618801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).