2-[Benzoyl(methyl)amino]-2-methylpropanoic acid
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Basic information
- CAS
409108-28-7- Standard SMILES
CN(C(=O)c1ccccc1)C(C)(C)C(=O)O- InChIKey
GIDOYAZOBQQMAG-UHFFFAOYSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- 2-[Benzoyl(methyl)amino]-2-methylpropanoic acid
- IUPAC
- 2-[benzoyl(methyl)amino]-2-methylpropanoic acid
- English name
- Alanine, N-benzoyl-N,2-dimethyl-
- Molecular formula
- C12H15NO3
- Molecular weight
- 221.25
Names & synonyms
AKOS012113439Alanine, N-benzoyl-N,2-dimethyl-
Database identifiers
- CAS
409108-28-7- PubChem CID
- 12973814
- Nikkaji
- J1.687.863D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Boiling point
- 396.504 · 396.504±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.171 · 1.171±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.767 · 3.767±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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