N(2)-(1-Carboxyethyl)methionine
Basic information
- CAS
99473-73-1- Standard SMILES
CSCC[C@@H](NC(C)C(=O)O)C(=O)O- InChIKey
FBAHJDMPCMAQDG-PRJDIBJQSA-N- Molecular formula
- C8H15NO4S
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.07217913
Overview
pseudo-opine from octopine-type crown-gall tumors; structure given in first source
Names & identifiers
- Preferred name
- N(2)-(1-Carboxyethyl)methionine
- IUPAC
- (2R)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid
- English name
- N(2)-(1-carboxyethyl)methionine
- Molecular formula
- C8H15NO4S
- Molecular weight
- 221.27
Names & synonyms
NCEMN(2)-(1-Carboxyethyl)methionine99473-73-1RefChem:160643L-Methionine, N-(1-carboxyethyl)-n-(1-carboxyethyl)-d-methionineN-(1-Carboxyethyl)methionineSCHEMBL29561871DTXSID40912693(2R)-2-(1-carboxyethylamino)-4-methylsulfanylbutanoic acid
Database identifiers
- CAS
99473-73-1- PubChem CID
- 127345
- DTXSID
DTXSID40912693
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Boiling point
- 438.1 · 438.1±45.0 °C(Predicted)
- Density
- 1.276 · 1.276±0.06 g/cm3(Predicted)
- pka
- 2.08 · 2.08±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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