3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid

C10H13NO5S — CID 174642032

IUPAC3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid
SMILESCS(=O)(=O)c1ccccc1NC(CO)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-17(15,16)9-5-3-2-4-7(9)11-8(6-12)10(13)14/h2-5,8,11-12H,6H2,1H3,(H,13,14)
InChIKeyNYYIFGIKRZFKFC-UHFFFAOYSA-N
MW259.28 g/mol
LogP-0.05
Rot. Bonds5

About 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid

3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid (PubChem CID 174642032) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid
PubChem CID174642032
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid
SMILESCS(=O)(=O)c1ccccc1NC(CO)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-17(15,16)9-5-3-2-4-7(9)11-8(6-12)10(13)14/h2-5,8,11-12H,6H2,1H3,(H,13,14)
InChIKeyNYYIFGIKRZFKFC-UHFFFAOYSA-N
XLogP-0.05
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid?
The IUPAC name of 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid (CID 174642032) is 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid is CS(=O)(=O)c1ccccc1NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid?
The InChIKey is NYYIFGIKRZFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-17(15,16)9-5-3-2-4-7(9)11-8(6-12)10(13)14/h2-5,8,11-12H,6H2,1H3,(H,13,14).
What are the key properties of 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid?
3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid has a molecular weight of 259.28 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 174642032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).