(bS)-b-[(1,1-tert-Butyloxycarbonyl)amino]-4-hydroxy-benzenepropanoic Acid Methyl Ester - CAS 474295-85-7
Catalog: |
BB062051 |
Product Name: |
(bS)-b-[(1,1-tert-Butyloxycarbonyl)amino]-4-hydroxy-benzenepropanoic Acid Methyl Ester |
CAS: |
474295-85-7 |
Synonyms: |
(βS)-β-[(1,1-tert-Dimethylethoxycarbonyl)amino]-4-hydroxy-benzenepropanoic Acid Methyl Ester |
IUPAC Name: | methyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
Description: | Used in the preparation of Alzheimer's disease acetylcholinesterase/serotonin transporter inhibitors. |
Molecular Weight: | 295.33 |
Molecular Formula: | C15H21NO5 |
Canonical SMILES: | CC(C)(C)OC(=O)NC(CC(=O)OC)C1=CC=C(C=C1)O |
InChI: | InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(18)20-4)10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,16,19)/t12-/m0/s1 |
InChI Key: | XZJDLGRKFKSJCD-LBPRGKRZSA-N |
Melting Point: | 123-129°C |
Solubility: | Chloroform, DMSO, Methanol |
Appearance: | White to Off-White Solid |
Storage: | 4°C |
References: | Kogen, H. et al.; Org. Lett. 4, 3359 (2002). |
Complexity: | 356 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 295.14197277 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 295.14197277 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 84.9Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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