Basic information
- CAS
921-74-4- Standard SMILES
CCOC(=O)[C@@H](N)[C@@H](C)CC- InChIKey
ICPWNTVICOHCML-BQBZGAKWSA-N- Molecular formula
- C8H17NO2
- Average molar mass
- 159.23 g/mol
- Monoisotopic mass
- 159.12592878
Names & identifiers
- Preferred name
- L-Isoleucine, ethyl ester
- IUPAC
- ethyl (2S,3S)-2-amino-3-methylpentanoate
- English name
- ethyl L-isoleucinate
- Molecular formula
- C8H17NO2
- Molecular weight
- 159.23
Names & synonyms
921-74-4Isoleucine, ethyl ester, L-L-Isoleucine, ethyl esterRefChem:151900ICPWNTVICOHCML-BQBZGAKWSA-NEthyl L-isoleucinateL-Isoleucine ethyl esterIsoleucine ethyl esterethyl (2S,3S)-2-amino-3-methylpentanoateMFCD10566161ethyl (2S,3S)-2-amino-3-methyl-pentanoate53CC9PD66J
Show more names
Ile-OEt2-amino-3-methylpentanoic acid ethyl ester
(2S,3s)-ethyl 2-amino-3-methylpentanoateL-Isoleucineethylester(2S,3s)-ethyl-2-amino-3-methylpentanoateSCHEMBL199059(2S,3S)-2-amino-3-methyl-pentanoic acid ethyl esterDTXSID201312238Ethyl 2-amino-3-methylpentanoate #AKOS010395932
Database identifiers
- CAS
921-74-4- PubChem CID
- 6602175
- DTXSID
DTXSID201312238- UNII
- 53CC9PD66J
- EC Number
- 213-070-4
- Nikkaji
- J144.108F
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
Chemistry & industry
Suppliers8 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
成都创科诚生物科技有限公司028-028-0000000 13008177686 · [email protected]
江苏洪珉药业有限公司18221292452 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
四川嘉瑛莱科技有限责任公司028-64159575 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
DONBOO AMINO ACID COMPANY13063595538 · [email protected]
Related reactions
7 records
Compound notes
Loading…