beta-Alanine, 3-phenyl-, 6,6-dimethylheptyl ester, hydrochloride, DL-
Basic information
- CAS
87253-01-8- Standard SMILES
CC(C)(C)CCCCCOC(=O)CC(N)c1ccccc1.Cl- InChIKey
DEHMALSROSKABY-UHFFFAOYSA-N- Molecular formula
- C18H30ClNO2
- Average molar mass
- 327.9 g/mol
- Monoisotopic mass
- 327.1965069
Names & identifiers
- Preferred name
- beta-Alanine, 3-phenyl-, 6,6-dimethylheptyl ester, hydrochloride, DL-
- IUPAC
- 6,6-dimethylheptyl 3-amino-3-phenylpropanoate;hydrochloride
Names & synonyms
beta-Alanine, 3-phenyl-, 6,6-dimethylheptyl ester, hydrochloride, DL-87253-01-8RefChem:1079573DL-3-Phenyl-beta-alanine 6,6-dimethylheptyl ester hydrochlorideDL-3-Phenyl-3-aminopropionsaeure-6,6-dimethylheptylaester [German]Benzenepropanoic acid, beta-amino-, 6,6-dimethylheptyl ester, hydrochloride, (+-)-DL-3-Phenyl-3-aminopropionsaeure-6,6-dimethylheptylaesterDTXSID7010074546,6-Dimethylheptyl 3-amino-3-phenylpropanoate--hydrogen chloride (1/1)
Database identifiers
- CAS
87253-01-8- PubChem CID
- 3071071
- DTXSID
DTXSID701007454
Properties
Computed structural properties
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 290
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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