Boc-3-benzothienyl-D-alanine - CAS 111082-76-9
Catalog: |
BB002712 |
Product Name: |
Boc-3-benzothienyl-D-alanine |
CAS: |
111082-76-9 |
Synonyms: |
Boc-3-D-Ala(3-benzothienyl)-OH |
IUPAC Name: | (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid |
Description: | A useful research chemical for organic synthesis and other chemical processes. |
Molecular Weight: | 321.4 |
Molecular Formula: | C16H19NO4S |
Canonical SMILES: | CC(C)(C)OC(=O)NC(CC1=CSC2=CC=CC=C21)C(=O)O |
InChI: | InChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1 |
InChI Key: | MURVSBJYXHTRJQ-GFCCVEGCSA-N |
Boiling Point: | 514.1±45.0 °C (Predicted) |
Melting Point: | 124-130 °C |
Purity: | ≥ 99 % (HPLC) |
Density: | 1.274±0.06 g/cm3(Predicted) |
Storage: | Store at 2-8 °C |
MDL: | MFCD00079679 |
LogP: | 3.81260 |
Publication Number | Title | Priority Date |
US-2020190155-A1 | Nemo coiled coil mimics and methods of using same | 20181116 |
US-2018162907-A1 | Stabilized minimal coiled-coil mimetics | 20150608 |
US-10851133-B2 | Stabilized minimal coiled-coil mimetics | 20150608 |
US-2021277059-A1 | Stabilized minimal coiled-coil mimetics | 20150608 |
EP-2782917-B1 | Thienopyrimidine inhibitors of atypical protein kinase c | 20111123 |
Complexity: | 421 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 321.10347926 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 321.10347926 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 104 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.5 |
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