Basic information
- CAS
5419-43-2- Standard SMILES
O=C(CI)NC(Cc1ccccc1)C(=O)O- InChIKey
XTMUZQRZFDMMCK-UHFFFAOYSA-N- Molecular formula
- C11H12INO3
- Average molar mass
- 333.12 g/mol
- Monoisotopic mass
- 332.98619124
Names & identifiers
- Preferred name
- n-(Iodoacetyl)phenylalanine
- IUPAC
- 2-[(2-iodoacetyl)amino]-3-phenylpropanoic acid
- English name
- 2-[(2-iodoacetyl)amino]-3-phenyl-propanoic acid
- Molecular formula
- C11H12INO3
- Molecular weight
- 333.12
Names & synonyms
n-(iodoacetyl)phenylalanine5419-43-2DTXSID10278738RefChem:362750DTXCID40229894NSC9715NSC-9715Phenylalanine, N-(iodoacetyl)- (9CI)2-[(2-iodoacetyl)amino]-3-phenyl-propanoic acid
Database identifiers
- CAS
5419-43-2- PubChem CID
- 222789
- DTXSID
DTXSID10278738
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 142 · 142-143 °C
- Boiling point
- 510.858 · 510.858±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.739 · 1.739±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.447 · 3.447±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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