2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid

C7H13F2NO3S — CID 165461786

IUPAC2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid
SMILESCC(CNCC(F)(F)C(=O)O)S(C)=O
InChIInChI=1S/C7H13F2NO3S/c1-5(14(2)13)3-10-4-7(8,9)6(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)
InChIKeyVHASZXWIZZIOID-UHFFFAOYSA-N
MW229.25 g/mol
LogP0.06
Rot. Bonds6

About 2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid

2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid (PubChem CID 165461786) has the molecular formula C7H13F2NO3S and a molecular weight of 229.25 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid
PubChem CID165461786
Molecular FormulaC7H13F2NO3S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid
SMILESCC(CNCC(F)(F)C(=O)O)S(C)=O
InChIInChI=1S/C7H13F2NO3S/c1-5(14(2)13)3-10-4-7(8,9)6(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)
InChIKeyVHASZXWIZZIOID-UHFFFAOYSA-N
XLogP0.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 50.06
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-(2-methylsulfinylpropylamino)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid (CID 165461786) is 2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid is CC(CNCC(F)(F)C(=O)O)S(C)=O.
What is the InChIKey of 2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid?
The InChIKey is VHASZXWIZZIOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3S/c1-5(14(2)13)3-10-4-7(8,9)6(11)12/h5,10H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid?
2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid has a molecular weight of 229.25 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid is sourced from PubChem (CID 165461786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).