Basic information
- CAS
119768-87-5- Standard SMILES
COC(=O)C(NC(=O)c1ccccc1)C(C)(C)C- InChIKey
DVVYZGGPAJZHLS-UHFFFAOYSA-N- Molecular formula
- C14H19NO3
- Average molar mass
- 249.3 g/mol
- Monoisotopic mass
- 249.13649347
Names & identifiers
- Preferred name
- Methyl 2-benzamido-3,3-dimethylbutanoate
- IUPAC
- methyl 2-benzamido-3,3-dimethylbutanoate
- English name
- DL-VALINE, N-BENZOYL-3-METHYL-
- Molecular formula
- C14H19NO3
- Molecular weight
- 249.31
Names & synonyms
Methyl 2-benzamido-3,3-dimethylbutanoate119768-87-5DL-VALINE, N-BENZOYL-3-METHYL-VALINE, N-BENZOYL-3-METHYL-, METHYL ESTER
Database identifiers
- CAS
119768-87-5- PubChem CID
- 15610115
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Boiling point
- 403.572 · 403.572±28.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.071 · 1.071±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.174 · 13.174±0.46(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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