3-[methyl(methylsulfonyl)amino]propanoic acid

C5H11NO4S — CID 39237378

IUPAC3-[methyl(methylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H11NO4S/c1-6(11(2,9)10)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyVEJPQJKBENJNFK-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.65
Rot. Bonds4

About 3-[methyl(methylsulfonyl)amino]propanoic acid

3-[methyl(methylsulfonyl)amino]propanoic acid (PubChem CID 39237378) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 3-[methyl(methylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(methylsulfonyl)amino]propanoic acid
PubChem CID39237378
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name3-[methyl(methylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H11NO4S/c1-6(11(2,9)10)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyVEJPQJKBENJNFK-UHFFFAOYSA-N
XLogP-0.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(methylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(methylsulfonyl)amino]propanoic acid (CID 39237378) is 3-[methyl(methylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(methylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(methylsulfonyl)amino]propanoic acid is CN(CCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[methyl(methylsulfonyl)amino]propanoic acid?
The InChIKey is VEJPQJKBENJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-6(11(2,9)10)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8).
What are the key properties of 3-[methyl(methylsulfonyl)amino]propanoic acid?
3-[methyl(methylsulfonyl)amino]propanoic acid has a molecular weight of 181.21 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(methylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 39237378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).