Basic information
- CAS
111790-41-1- Standard SMILES
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCNC(=O)CCc1ccc(O)c(I)c1- InChIKey
ODFFLADJFTXWGN-KNBMTAEXSA-N- Molecular formula
- C21H29IN4O4S
- Average molar mass
- 560.5 g/mol
- Monoisotopic mass
- 560.09542
Names & identifiers
- Preferred name
- Biotinylamidoethyl-3-(3-iodo-4-hydroxyphenyl)propionamide
- IUPAC
- 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]ethyl]pentanamide
- English name
- biotinylamidoethyl-3-(3-iodo-4-hydroxyphenyl)propionamide
- Molecular formula
- C21H29IN4O4S
- Molecular weight
- 560.45
Names & synonyms
Baehpp111790-41-1Biotinylamidoethyl-3-(3-iodo-4-hydroxyphenyl)propionamideBiotinylamidoethyl 3-(4-hydroxy-3-iodophenyl)propionamideRefChem:1198935-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]ethyl]pentanamideDTXSID509205671H-Thieno(3,4-d)imidazole-4-pentanamide, hexahydro-N-(2-((3-(4-hydroxy-3-iodophenyl)-1-oxopropyl)amino)ethyl)-2-oxo-, (3aS-(3aalpha,4beta,6aalpha))-N-(2-{[1-Hydroxy-3-(4-hydroxy-3-iodophenyl)propylidene]amino}ethyl)-5-(2-hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentanimidic acidN-(2-{[1-Hydroxy-3-(4-hydroxy-3-iodophenyl)propylidene]amino}ethyl)-5-[(3aR,6S,6aS)-2-hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanimidic acid1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-N-[2-[[3-(4-hydroxy-3-iodophenyl)-1-oxopropyl]amino]ethyl]-2-oxo-, [3aS-(3aα,4β,6aα)]- (9CI)
Database identifiers
- CAS
111790-41-1
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 641
Physicochemical properties
- Boiling point
- 855.779 · 855.779±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.5 · 1.500±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.587 · 8.587±0.20(predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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