3-(2-aminoethylsulfinyl)propanoic acid

C5H11NO3S — CID 23422810

IUPAC3-(2-aminoethylsulfinyl)propanoic acid
SMILESNCCS(=O)CCC(=O)O
InChIInChI=1S/C5H11NO3S/c6-2-4-10(9)3-1-5(7)8/h1-4,6H2,(H,7,8)
InChIKeyJNOFFDKTPYVUBM-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.83
Rot. Bonds5

About 3-(2-aminoethylsulfinyl)propanoic acid

3-(2-aminoethylsulfinyl)propanoic acid (PubChem CID 23422810) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 3-(2-aminoethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(2-aminoethylsulfinyl)propanoic acid
PubChem CID23422810
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name3-(2-aminoethylsulfinyl)propanoic acid
SMILESNCCS(=O)CCC(=O)O
InChIInChI=1S/C5H11NO3S/c6-2-4-10(9)3-1-5(7)8/h1-4,6H2,(H,7,8)
InChIKeyJNOFFDKTPYVUBM-UHFFFAOYSA-N
XLogP-0.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfinyl)propanoic acid?
The IUPAC name of 3-(2-aminoethylsulfinyl)propanoic acid (CID 23422810) is 3-(2-aminoethylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(2-aminoethylsulfinyl)propanoic acid?
The canonical SMILES for 3-(2-aminoethylsulfinyl)propanoic acid is NCCS(=O)CCC(=O)O.
What is the InChIKey of 3-(2-aminoethylsulfinyl)propanoic acid?
The InChIKey is JNOFFDKTPYVUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c6-2-4-10(9)3-1-5(7)8/h1-4,6H2,(H,7,8).
What are the key properties of 3-(2-aminoethylsulfinyl)propanoic acid?
3-(2-aminoethylsulfinyl)propanoic acid has a molecular weight of 165.21 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfinyl)propanoic acid is sourced from PubChem (CID 23422810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).