2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid

C8H15F2NO2S — CID 165461783

IUPAC2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid
SMILESCCC(CSC)NCC(F)(F)C(=O)O
InChIInChI=1S/C8H15F2NO2S/c1-3-6(4-14-2)11-5-8(9,10)7(12)13/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyLHOQXLSSCCXVEF-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.44
Rot. Bonds7

About 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid

2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid (PubChem CID 165461783) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid
PubChem CID165461783
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid
SMILESCCC(CSC)NCC(F)(F)C(=O)O
InChIInChI=1S/C8H15F2NO2S/c1-3-6(4-14-2)11-5-8(9,10)7(12)13/h6,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyLHOQXLSSCCXVEF-UHFFFAOYSA-N
XLogP1.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid (CID 165461783) is 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid is CCC(CSC)NCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid?
The InChIKey is LHOQXLSSCCXVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c1-3-6(4-14-2)11-5-8(9,10)7(12)13/h6,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid?
2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1-methylsulfanylbutan-2-ylamino)propanoic acid is sourced from PubChem (CID 165461783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).