N1'-methoxycarbonylbiotin methyl ester
Basic information
- CAS
4795-59-9- Standard SMILES
COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OC- InChIKey
BNKOHWLXGAGMAQ-QXEWZRGKSA-N- Molecular formula
- C13H20N2O5S
- Average molar mass
- 316.38 g/mol
- Monoisotopic mass
- 316.10929292
Overview
structure given in first source
Names & identifiers
- Preferred name
- N1'-methoxycarbonylbiotin methyl ester
- IUPAC
- methyl (3aR,6S,6aS)-6-(5-methoxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate
- English name
- N1'-methoxycarbonylbiotin methyl ester
- Molecular formula
- C13H20N2O5S
- Molecular weight
- 316.37
Names & synonyms
N1'-Methoxycarbonylbiotin methyl ester4795-59-9DTXSID801973661H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-1-(methoxycarbonyl)-2-oxo, methyl ester, (3aS-(3aalpha,4beta,6aalpha))-RefChem:164298DTXCID90119857Methyl (3as,4s,6ar)-4-(5-Methoxy-5-Oxopentyl)-2-Oxohexahydro-1h-Thieno[3,4-D]imidazole-1-CarboxylateQ27467702Y7Y1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-1-(methoxycarbonyl)-2-oxo-, methyl ester, (3aS,4S,6aR)-
Database identifiers
- CAS
4795-59-9- PubChem CID
- 193398
- DTXSID
DTXSID80197366- Nikkaji
- J1.431.764C
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- Density
- 1.261 · 1.261±0.06 g/cm3(Predicted)
- pka
- 13.07 · 13.07±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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