2-acetamido-3-(difluoromethylsulfinyl)propanoic acid

C6H9F2NO4S — CID 107768785

IUPAC2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
SMILESCC(=O)NC(CS(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO4S/c1-3(10)9-4(5(11)12)2-14(13)6(7)8/h4,6H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyMPAODHBCTNFZNH-UHFFFAOYSA-N
MW229.20 g/mol
LogP-0.45
Rot. Bonds5

About 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid

2-acetamido-3-(difluoromethylsulfinyl)propanoic acid (PubChem CID 107768785) has the molecular formula C6H9F2NO4S and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
PubChem CID107768785
Molecular FormulaC6H9F2NO4S
Molecular Weight229.20 g/mol
Exact Mass229.02
IUPAC Name2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
SMILESCC(=O)NC(CS(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO4S/c1-3(10)9-4(5(11)12)2-14(13)6(7)8/h4,6H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyMPAODHBCTNFZNH-UHFFFAOYSA-N
XLogP-0.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-butan-2-ylsulfinylpropanoic acid
CID 64583711
2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid
CID 107768767
2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 107768730
2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid
CID 107768656
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
(2S)-2-acetamido-4-fluoropentanedioic acid
CID 139719254
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
CID 64583707
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid (CID 107768785) is 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid is CC(=O)NC(CS(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid?
The InChIKey is MPAODHBCTNFZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO4S/c1-3(10)9-4(5(11)12)2-14(13)6(7)8/h4,6H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid?
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid has a molecular weight of 229.20 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(difluoromethylsulfinyl)propanoic acid is sourced from PubChem (CID 107768785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).