(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoate
Basic information
- CAS
82717-96-2- Standard SMILES
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)[O-]- InChIKey
CEIWXEQZZZHLDM-AAEUAGOBSA-N- Molecular formula
- C15H21NO4
- Average molar mass
- 279.33 g/mol
- Monoisotopic mass
- 279.14705815
Overview
See also: N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine (preferred).
Names & identifiers
- Preferred name
- (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoate
- IUPAC
- (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoate
- English name
- N-[(S)-(+)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanine
- Molecular formula
- C15H21NO4
- Molecular weight
- 279.34
Names & synonyms
ECPPANEPAN-[(S)-1-ETHOXYCARBONYL-3-PHENYLPROPYL]-L-ALANINEEPALECPPALApo-LabetalolMoexipril USP RC FEnalapril IMpurity BEnalapril Impurity 9Imidapril Impurity 3
Database identifiers
- CAS
82717-96-2- PubChem CID
- 7019258
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 83 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 307
Physicochemical properties
- Melting point
- 150 · 150-152 °C(lit.)
- Boiling point
- 422.1 °C · 422.1°C (rough estimate)
- alpha
- 28 ° · +28° (20℃/D)(c=1, CH3OH)
- Density
- 1.1083 · 1.1083 (rough estimate)
- vapor pressure
- 1.95 hPa · 1.95hPa at 25℃
- refractive index
- 29.5 ° · 29.5 ° (C=1, MeOH)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 6 g/l · 6g/l
- pka
- 2.14 · 2.14±0.10(Predicted)
- form
- Crystalline Powder
- color
- White
- optical activity
- 20 · [α]20/D +28°, c = 1 in methanol
- Water Solubility
- 100 mg/L · 100mg/L at 25℃
- BRN
- 3619501 · 3619501
- Major Application
- peptide synthesis
- InChI
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 29224999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesMoexipril intermediate; the main metabolite of Imidapril.
UsesAn intermediate in the synthesis of Ramipril
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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