3-Butynoylpantetheine
Basic information
- CAS
29315-43-3- Standard SMILES
CC#CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO- InChIKey
RDECWFNKWHEBGC-CYBMUJFWSA-N- Molecular formula
- C15H24N2O5S
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.14059304
Names & identifiers
- Preferred name
- 3-Butynoylpantetheine
- IUPAC
- S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] but-2-ynethioate
- English name
- 3-butynoylpantetheine
- Molecular formula
- C15H24N2O5S
- Molecular weight
- 344.43
Names & synonyms
3-Butynoylpantetheine29315-43-3RefChem:93314S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] but-2-ynethioateNSC169437NSC 169437NSC-1694372-Butynethioic acid, S-(2-((3-((2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl) ester2-Butynethioic acid, S-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyl] ester
Database identifiers
- CAS
29315-43-3- PubChem CID
- 99048
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 493
Physicochemical properties
- Density
- 1.239 · 1.239±0.06 g/cm3(Predicted)
- pka
- 13.01 · 13.01±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…