3-Hydroxybutyrylpantetheine
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Basic information
- CAS
120497-19-0- Standard SMILES
C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO- InChIKey
NWWCNMDNUHGBRK-GWCFXTLKSA-N- Molecular formula
- C15H28N2O6S
- Average molar mass
- 364.5 g/mol
- Monoisotopic mass
- 364.16680779
Names & identifiers
- Preferred name
- 3-Hydroxybutyrylpantetheine
- IUPAC
- S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S)-3-hydroxybutanethioate
- English name
- 3-hydroxybutyrylpantetheine
- Molecular formula
- C15H28N2O6S
- Molecular weight
- 364.46
Names & synonyms
3-Hydroxybutyrylpantetheine3-Hbptt120497-19-0RefChem:94272S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S)-3-hydroxybutanethioateSCHEMBL30456620DTXSID40923441(2R)-2,4-Dihydroxy-N-{3-hydroxy-3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)imino]propyl}-3,3-dimethylbutanimidic acid2,4-Dihydroxy-N-[3-hydroxy-3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}imino)propyl]-3,3-dimethylbutanimidic acidButanethioic acid, 3-hydroxy-, S-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyl] ester, [R-(R*,S*)]- (9CI)
Database identifiers
- CAS
120497-19-0- PubChem CID
- 148907
- DTXSID
DTXSID40923441
Properties
Computed structural propertiesFilling in
- XLogP
- -1.2
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 430
Physicochemical properties
- Boiling point
- 709.212 · 709.212±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.246 · 1.246±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.008 · 13.008±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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