2-({[(1,1-Dioxo-1H-1-benzothiophen-2-yl)methoxy]carbonyl}amino)butanoic acid
Basic information
- CAS
2096495-90-6- Standard SMILES
CCC(NC(=O)OCC1=Cc2ccccc2S1(=O)=O)C(=O)O- InChIKey
MVDRBIHLJOPPCQ-UHFFFAOYSA-N- Molecular formula
- C14H15NO6S
- Average molar mass
- 325.34 g/mol
- Monoisotopic mass
- 325.06200837
Names & identifiers
- Preferred name
- 2-({[(1,1-Dioxo-1H-1-benzothiophen-2-yl)methoxy]carbonyl}amino)butanoic acid
- IUPAC
- 2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]butanoic acid
- English name
- N-Bsmoc-L-2-aminobutyric acid
- Molecular formula
- C14H15NO6S
- Molecular weight
- 325.34
Names & synonyms
DTXSID2011424832-({[(1,1-Dioxo-1H-1-benzothiophen-2-yl)methoxy]carbonyl}amino)butanoic acidButanoic acid, 2-[[[(1,1-dioxidobenzo[b]thien-2-yl)methoxy]carbonyl]amino]-2096495-90-6N-Bsmoc-L-2-aminobutyric acid
Database identifiers
- CAS
2096495-90-6- PubChem CID
- 71832136
- DTXSID
DTXSID201142483
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 577
Physicochemical properties
- Melting point
- 121 · 121-122°C
- Boiling point
- 608.1 · 608.1±55.0 °C(Predicted)
- Density
- 1.431 · 1.431±0.06 g/cm3(Predicted)
- pka
- 3.86 · 3.86±0.10(Predicted)
- Safety Statements
- 22 · 22-24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- safety_code
- 22-24/25
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…