(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoic acid
Basic information
- CAS
436811-06-2- Standard SMILES
COc1ccc(N([C@@H](C)C(=O)O)S(C)(=O)=O)cc1- InChIKey
XQVIJJARWJWZEB-QMMMGPOBSA-N- Molecular formula
- C11H15NO5S
- Average molar mass
- 273.31 g/mol
- Monoisotopic mass
- 273.06709375
Names & identifiers
- Preferred name
- (2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoic acid
- IUPAC
- (2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoic acid
- English name
- 2-[Methanesulfonyl-(4-methoxy-phenyl)-amino]-propionic acid
- Molecular formula
- C11H15NO5S
- Molecular weight
- 273.31
Names & synonyms
N-(4-methoxyphenyl)-N-(methylsulfonyl)alanineL-Alanine, N-(4-methoxyphenyl)-N-(methylsulfonyl)-2-[Methanesulfonyl-(4-methoxy-phenyl)-amino]-propionic acid2-[Methylanesulfonyl-(4-methoxy-phenyl)-amino]-propionic acid
Database identifiers
- CAS
436811-06-2- PubChem CID
- 756016
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Boiling point
- 468.6 · 468.6±55.0 °C(Predicted)
- Density
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- pka
- 3.24 · 3.24±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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