3-[benzyl(methylsulfonyl)amino]propanoic acid

C11H15NO4S — CID 646687

IUPAC3-[benzyl(methylsulfonyl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H15NO4S/c1-17(15,16)12(8-7-11(13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKeyOQWXCICKZFCDBP-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.92
Rot. Bonds6

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

3-[benzyl(methylsulfonyl)amino]propanoic acid (PubChem CID 646687) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[benzyl(methylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl(methylsulfonyl)amino]propanoic acid
PubChem CID646687
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-[benzyl(methylsulfonyl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H15NO4S/c1-17(15,16)12(8-7-11(13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKeyOQWXCICKZFCDBP-UHFFFAOYSA-N
XLogP0.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[benzyl(methylsulfonyl)amino]propanoic acid (CID 646687) is 3-[benzyl(methylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[benzyl(methylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[benzyl(methylsulfonyl)amino]propanoic acid is CS(=O)(=O)N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(methylsulfonyl)amino]propanoic acid?
The InChIKey is OQWXCICKZFCDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-17(15,16)12(8-7-11(13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14).
What are the key properties of 3-[benzyl(methylsulfonyl)amino]propanoic acid?
3-[benzyl(methylsulfonyl)amino]propanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 646687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).