beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylpropyl)-, ethyl ester
Basic information
- CAS
82560-63-2- Standard SMILES
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)CC- InChIKey
BLZDGFVIHNIWRZ-UHFFFAOYSA-N- Molecular formula
- C21H32N2O5S
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.2031933
Names & identifiers
- Preferred name
- beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylpropyl)-, ethyl ester
- IUPAC
- ethyl 3-[butan-2-yl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]propanoate
Names & synonyms
82560-63-2beta-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylpropyl)-, ethyl esterRefChem:328899DTXSID301002783Ethyl N-(butan-2-yl)-N-{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}-beta-alaninateEthyl N-butan-2-yl-N-{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}-beta-alaninate
Database identifiers
- CAS
82560-63-2- PubChem CID
- 3067985
- DTXSID
DTXSID301002783
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 93.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 559
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Compound notes
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