Basic information
- CAS
18801-86-0- Standard SMILES
COC(C)(C)C(N)C(=O)O- InChIKey
RDBBJCUJCNMAAF-SCSAIBSYSA-N- Molecular formula
- C6H13NO3
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.08954328
Names & identifiers
- Preferred name
- 3-Methoxyvaline
- IUPAC
- 2-amino-3-methoxy-3-methylbutanoic acid
- English name
- 3-METHOXYVALINE
- Molecular formula
- C6H13NO3
- Molecular weight
- 147.17
Names & synonyms
3-methoxyvaline18801-86-02-amino-3-methoxy-3-methylbutanoic acidMFCD000217183-Methoxy-DL-valineNSC45844SCHEMBL1146978NSC-45844AKOS0052597393-Methoxyvaline (H-Val(3-OMe)-OH)2-amino-3-methoxy-3-methyl-butanoic acidEN300-135880
Show more names
Ensitrelvir Impurity 32Threonine, O,3-dimethyl-2-Amino-3-methoxy-3-methylbutanoic acid, 2-Amino-3-methoxy-3-methylbutyric acid
Database identifiers
- CAS
18801-86-0- PubChem CID
- 240002
Properties
Computed structural properties
- XLogP
- -2.9
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 133
Physicochemical properties
- Melting point
- 250 · 250-260 °C (decomp)(Solv: ethanol (64-17-5))
- Boiling point
- 249.7 · 249.7±30.0 °C(Predicted)
- Density
- 1.109 · 1.109±0.06 g/cm3(Predicted)
- pka
- 2.15 · 2.15±0.12(Predicted)
- Hazard Codes
- Xi
- HS Code
- 2922498590 · 2922498590
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
- hs_code
- 2922498590
- hazard_code
- Xi
Chemistry & industry
Applications
Uses3-Methoxyvaline (CAS# 18801-86-0) is used in the preparation of cyclized sulfamorylarylamide derivatives for treatment of hepatitis B. It is also used in the preparation of substituted 2,4-dihydroxybenzylamines as immunomodulators for treatment of various diseases including cancer and infectious diseases.
Suppliers4 total
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
上海吉尔多肽有限公司+86-21-61263310 13764994101 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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