Butanoic acid, 4-((5-(1,2-dithiolan-3-yl)-1-oxopentyl)amino)-
Basic information
- CAS
59547-52-3- Standard SMILES
O=C(O)CCCNC(=O)CCCCC1CCSS1- InChIKey
PZSMUPGANZGPBF-UHFFFAOYSA-N- Molecular formula
- C12H21NO3S2
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.09628588
Names & identifiers
- Preferred name
- Butanoic acid, 4-((5-(1,2-dithiolan-3-yl)-1-oxopentyl)amino)-
- IUPAC
- 4-[5-(dithiolan-3-yl)pentanoylamino]butanoic acid
- English name
- 4-[[5-(1,2-Dithiolan-3-yl)-1-oxopentyl]amino]butanoic acid
- Molecular formula
- C12H21NO3S2
- Molecular weight
- 291.43
Names & synonyms
59547-52-34-(DL-alpha-Lipamido)butyric acid4-((5-(1,2-Dithiolan-3-yl)-1-oxopentyl)amino)butanoic acidBUTANOIC ACID, 4-((5-(1,2-DITHIOLAN-3-YL)-1-OXOPENTYL)AMINO)-4-[[5-(1,2-Dithiolan-3-yl)-1-oxopentyl]amino]butanoic acidRefChem:330867LABASCHEMBL7841655DTXSID40974953PZSMUPGANZGPBF-UHFFFAOYSA-NDB-2289894-[5-(1,2-Dithiolan-3-yl)pentanoylamino]butanoic acid
Show more names
Butanoic acid, 4-[[5-(1,2-dithiolan-3-yl)-1-oxopentyl]amino]-
4-{[5-(1,2-Dithiolan-3-yl)-1-hydroxypentylidene]amino}butanoic acid
Database identifiers
- CAS
59547-52-3- PubChem CID
- 43043
- DTXSID
DTXSID40974953- Nikkaji
- J70.058D
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Melting point
- 68 · 68-69 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 546.7 · 546.7±33.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 4.66 · 4.66±0.10(Predicted)
Related reactions
2 records
Compound notes
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