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

C10H11F2NO4S — CID 43170799

IUPAC2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C10H11F2NO4S/c1-5(9(15)16)13-8(14)7-3-2-6(17-7)4-18-10(11)12/h2-3,5,10H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyNYGZCJCBXQBTJJ-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.94
Rot. Bonds6

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

2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 43170799) has the molecular formula C10H11F2NO4S and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid
PubChem CID43170799
Molecular FormulaC10H11F2NO4S
Molecular Weight279.26 g/mol
Exact Mass279.04
IUPAC Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C10H11F2NO4S/c1-5(9(15)16)13-8(14)7-3-2-6(17-7)4-18-10(11)12/h2-3,5,10H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyNYGZCJCBXQBTJJ-UHFFFAOYSA-N
XLogP1.94
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.94
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]propanoic acid?
The IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid (CID 43170799) is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid is CC(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O.
What is the InChIKey of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid?
The InChIKey is NYGZCJCBXQBTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4S/c1-5(9(15)16)13-8(14)7-3-2-6(17-7)4-18-10(11)12/h2-3,5,10H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid?
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 279.26 g/mol, XLogP of 1.94, 6 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]propanoic acid is sourced from PubChem (CID 43170799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).