Basic information
- CAS
5115-46-8- Standard SMILES
CC(=O)NC(Cc1ccccc1B(O)O)C(=O)O- InChIKey
NQAHBDDIAHDMMA-UHFFFAOYSA-N- Molecular formula
- C11H14BNO5
- Average molar mass
- 251.05 g/mol
- Monoisotopic mass
- 251.0965027
Names & identifiers
- Preferred name
- 2-Borono-N-(1-hydroxyethylidene)phenylalanine
- IUPAC
- 2-acetamido-3-(2-boronophenyl)propanoic acid
- English name
- 2-Acetylamino-3-(o-boronophenyl)propionic acid
- Molecular formula
- C11H14BNO5
- Molecular weight
- 251.04
Names & synonyms
5115-46-8DTXSID409654222-Borono-N-(1-hydroxyethylidene)phenylalanineRefChem:1062410DTXCID4013930922-acetamido-3-(2-boronophenyl)propanoic acidN-Acetyl-3-(o-boronophenyl)alanineBRN 3103778ALANINE, N-ACETYL-3-(o-BORONOPHENYL)-o-(2-Acetamido-2-carboxyethyl)benzeneboronic acido-(2-Carboxy-2-acetamidoethyl)benzeneboronic acidBenzeneboronic acid, o-(2-acetamido-2-carboxyethyl)-
Show more names
2-Acetylamino-3-(o-boronophenyl)propionic acidAlanine, N-acetyl-3-(o-boronophenyl)- (7CI,8CI)
Database identifiers
- CAS
5115-46-8- PubChem CID
- 21192
- DTXSID
DTXSID40965422- Nikkaji
- J74.928A
Properties
Computed structural properties
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Density
- 1.329 · 1.329±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.524 · 3.524±0.11(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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