Einecs 213-070-4
Basic information
- CAS
921-74-4- Standard SMILES
CCOC(=O)[C@@H](N)C(C)CC- InChIKey
ICPWNTVICOHCML-MLWJPKLSSA-N- Molecular formula
- C8H17NO2
- Average molar mass
- 159.23 g/mol
- Monoisotopic mass
- 159.12592879
Names & identifiers
- Preferred name
- Einecs 213-070-4
- IUPAC
- ethyl (2S)-2-amino-3-methylpentanoate
- English name
- ethyl L-isoleucinate
- Molecular formula
- C8H17NO2
- Molecular weight
- 159.23
Names & synonyms
53CC9PD66Jethyl isoleucinateEINECS 213-070-4UNII-53CC9PD66JSCHEMBL1685517DTXSID20913527AKOS01042142497955-73-2NS00042517Ile-OEtethyl L-isoleucinateIsoleucine ethyl ester
Show more names
L-Isoleucine ethyl ester2-amino-3-methylpentanoic acid ethyl ester(2S,3S)-2-amino-3-methyl-pentanoic acid ethyl ester
Database identifiers
- CAS
921-74-4、97955-73-2- PubChem CID
- 101911
- DTXSID
DTXSID20913527
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Boiling point
- 75 · 75-76 °C(Press: 10 Torr)
- Density
- 0.944 · 0.944±0.06 g/cm3(Predicted)
- pka
- 8.14 · 8.14±0.39(Predicted)
- FDA UNII
- 53 CC9PD66J · 53CC9PD66J
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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