2-acetamido-3-methylsulfonylpropanoic acid

C6H11NO5S — CID 23018484

IUPAC2-acetamido-3-methylsulfonylpropanoic acid
SMILESCC(=O)NC(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H11NO5S/c1-4(8)7-5(6(9)10)3-13(2,11)12/h5H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyXBUBOTAYJQXERX-UHFFFAOYSA-N
MW209.22 g/mol
LogP-1.38
Rot. Bonds4

About 2-acetamido-3-methylsulfonylpropanoic acid

2-acetamido-3-methylsulfonylpropanoic acid (PubChem CID 23018484) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-acetamido-3-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-methylsulfonylpropanoic acid
PubChem CID23018484
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name2-acetamido-3-methylsulfonylpropanoic acid
SMILESCC(=O)NC(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H11NO5S/c1-4(8)7-5(6(9)10)3-13(2,11)12/h5H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyXBUBOTAYJQXERX-UHFFFAOYSA-N
XLogP-1.38
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methylsulfonylpropanoic acid?
The IUPAC name of 2-acetamido-3-methylsulfonylpropanoic acid (CID 23018484) is 2-acetamido-3-methylsulfonylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-methylsulfonylpropanoic acid?
The canonical SMILES for 2-acetamido-3-methylsulfonylpropanoic acid is CC(=O)NC(CS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-methylsulfonylpropanoic acid?
The InChIKey is XBUBOTAYJQXERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5S/c1-4(8)7-5(6(9)10)3-13(2,11)12/h5H,3H2,1-2H3,(H,7,8)(H,9,10).
What are the key properties of 2-acetamido-3-methylsulfonylpropanoic acid?
2-acetamido-3-methylsulfonylpropanoic acid has a molecular weight of 209.22 g/mol, XLogP of -1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methylsulfonylpropanoic acid is sourced from PubChem (CID 23018484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).