Basic information
- CAS
105292-70-4- Standard SMILES
COC(=O)CCNC(=O)[C@@H]1CSC(C)N1- InChIKey
FWRHVNGHMPEEOH-MLWJPKLSSA-N- Molecular formula
- C9H16N2O3S
- Average molar mass
- 232.3 g/mol
- Monoisotopic mass
- 232.08816355
Names & identifiers
- Preferred name
- Alonacic
- IUPAC
- methyl 3-[[(4R)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
- English name
- Alonacic
- Molecular formula
- C9H16N2O3S
- Molecular weight
- 232.3
Names & synonyms
AlonacicAlonacic [INN]alonacicoUNII-J7RT0951E3105292-70-4J7RT0951E3DTXSID70883160alonacicumRefChem:110974DTXCID501022717methyl 3-[[(4R)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]propanoateCHEMBL2104632
Show more names
SCHEMBL29385470NS00121477Q27281321Methyl N-[(4R)-2-methyl-1,3-thiazolidine-4-carbonyl]-beta-alaninateN-(((2RS,4R)-2-Methyl-4-thiazolidinyl)carbonyl)-beta-alanine, methyl ester
Database identifiers
- CAS
105292-70-4- PubChem CID
- 178133
- DTXSID
DTXSID70883160- ChEMBL
CHEMBL2104632- UNII
- J7RT0951E3
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Boiling point
- 457.024 · 457.024±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.177 · 1.177±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.075 · 14.075±0.40(predicted)
- FDA UNII
- 7 RT0951E3 · J7RT0951E3
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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