2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

C12H15F2NO4S — CID 43170361

IUPAC2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-6(2)9(11(17)18)15-10(16)8-4-3-7(19-8)5-20-12(13)14/h3-4,6,9,12H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXBCVRXOCCFKFTJ-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.57
Rot. Bonds7

About 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 43170361) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID43170361
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O
InChIInChI=1S/C12H15F2NO4S/c1-6(2)9(11(17)18)15-10(16)8-4-3-7(19-8)5-20-12(13)14/h3-4,6,9,12H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXBCVRXOCCFKFTJ-UHFFFAOYSA-N
XLogP2.57
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.57
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]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (CID 43170361) is 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc(CSC(F)F)o1)C(=O)O.
What is the InChIKey of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is XBCVRXOCCFKFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-6(2)9(11(17)18)15-10(16)8-4-3-7(19-8)5-20-12(13)14/h3-4,6,9,12H,5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 307.32 g/mol, XLogP of 2.57, 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]-3-methylbutanoic acid is sourced from PubChem (CID 43170361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).