2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid

C13H24N2O4S — CID 107913269

IUPAC2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)CCC1CCCCN1C)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-10(16)14-12(13(17)18)9-20(19)8-6-11-5-3-4-7-15(11)2/h11-12H,3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyLEPNJGURGUEMML-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.20
Rot. Bonds7

About 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid

2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid (PubChem CID 107913269) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid
PubChem CID107913269
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)CCC1CCCCN1C)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-10(16)14-12(13(17)18)9-20(19)8-6-11-5-3-4-7-15(11)2/h11-12H,3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyLEPNJGURGUEMML-UHFFFAOYSA-N
XLogP0.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913268
2-methyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propan-1-amine
CID 107914509
2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913266
(2R)-2-acetamido-3-[2-(azepan-1-yl)-2-oxoethyl]sulfinylpropanoic acid
CID 107775508
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462
methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate
CID 107913251
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114005552

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid (CID 107913269) is 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid is CC(=O)NC(CS(=O)CCC1CCCCN1C)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid?
The InChIKey is LEPNJGURGUEMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-10(16)14-12(13(17)18)9-20(19)8-6-11-5-3-4-7-15(11)2/h11-12H,3-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid?
2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid has a molecular weight of 304.41 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid is sourced from PubChem (CID 107913269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).