2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid

C8H15NO4S2 — CID 107768624

IUPAC2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
SMILESCSCCS(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO4S2/c1-6(10)9-7(8(11)12)5-15(13)4-3-14-2/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyYAPWQTKXSJDSRE-UHFFFAOYSA-N
MW253.34 g/mol
LogP-0.31
Rot. Bonds7

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

2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid (PubChem CID 107768624) has the molecular formula C8H15NO4S2 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
PubChem CID107768624
Molecular FormulaC8H15NO4S2
Molecular Weight253.34 g/mol
Exact Mass253.04
IUPAC Name2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
SMILESCSCCS(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO4S2/c1-6(10)9-7(8(11)12)5-15(13)4-3-14-2/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyYAPWQTKXSJDSRE-UHFFFAOYSA-N
XLogP-0.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
CID 170843089
CID 170843089
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
CID 114000114
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid (CID 107768624) is 2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid is CSCCS(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid?
The InChIKey is YAPWQTKXSJDSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S2/c1-6(10)9-7(8(11)12)5-15(13)4-3-14-2/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid?
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid has a molecular weight of 253.34 g/mol, XLogP of -0.31, 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-methylsulfanylethylsulfinyl)propanoic acid is sourced from PubChem (CID 107768624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).