1-Ethyl aspartate
Basic information
- CAS
4070-43-3- Standard SMILES
CCOC(=O)[C@@H](N)CC(=O)O- InChIKey
WXFCDLWCQIARFW-BYPYZUCNSA-N- Molecular formula
- C6H11NO4
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.06880783
Names & identifiers
- Preferred name
- 1-Ethyl aspartate
- IUPAC
- (3S)-3-amino-4-ethoxy-4-oxobutanoic acid
- English name
- Ethyl aspartate
- Molecular formula
- C6H11NO4
- Molecular weight
- 161.16
Names & synonyms
7361-28-61-Ethyl aspartateL-Aspartic acid ethyl ester1-Ethyl L-aspartate0UN0T532TDL-Aspartic acid, 1-ethyl esterUNII-0UN0T532TDRefChem:197029(S)-3-Amino-4-ethoxy-4-oxobutanoic acid(3S)-3-amino-4-ethoxy-4-oxobutanoic acidMFCD08275775H-Asp-OEt
Show more names
ETHYL ASPARTATE USP/EP/BPL-ASPARTICACID1-ETHYLESTER(S)-asparticacidethylester
33409-66-4aspartic acid ethyl ester(3S)-3-amino-4-ethoxy-4-oxo-butanoic acid1-Ethyl hydrogen L-aspartateSCHEMBL1074666DTXSID60193684WXFCDLWCQIARFW-BYPYZUCNSA-NAKOS006284753
Database identifiers
- CAS
4070-43-3、7361-28-6- PubChem CID
- 107498
- DTXSID
DTXSID60193684- UNII
- 0UN0T532TD
- Nikkaji
- J1.251.647I
Properties
Computed structural properties
- XLogP
- -3.2
- Topological polar surface area
- 89.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Melting point
- 181 · 181-183 °C
- Boiling point
- 91 · 91-92 °C(Press: 2 Torr)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- pka
- 3.48 · 3.48±0.19(Predicted)
- Appearance
- White to off-white Solid
- optical activity
- 24.7045 ° · 24.7045° (c=1.1336 g/100ml, H2O)
- FDA UNII
- 0 UN0T532TD · 0UN0T532TD
Related reactions
2 records
Compound notes
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