(βS)-rel-β-Hydroxy-3-methoxy-D-tyrosine - CAS 29025-01-2
Catalog: |
BB060959 |
Product Name: |
(βS)-rel-β-Hydroxy-3-methoxy-D-tyrosine |
CAS: |
29025-01-2 |
Synonyms: |
rel-(βS)-β-Hydroxy-3-methoxy-D-tyrosine; DL-threo-β-Hydroxy-3-methoxy-tyrosine; threo-β-Hydroxy-3-methoxy-DL-tyrosine; 3-Methoxylated Dihydroxyphenylserine |
IUPAC Name: | (2S,3R)-2-amino-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid |
Description: | (βS)-rel-β-Hydroxy-3-methoxy-D-tyrosine is derived from N-(Diphenylmethylene)glycine Ethyl Ester (D491635), which is used as a reagent in the synthesis of pyrazolopyrrolyl tetrahydropyran DPP-4 inhibitors. |
Molecular Weight: | 227.21 |
Molecular Formula: | C10H13NO5 |
Canonical SMILES: | COC1=C(C=CC(=C1)C(C(C(=O)O)N)O)O |
InChI: | InChI=1S/C10H13NO5/c1-16-7-4-5(2-3-6(7)12)9(13)8(11)10(14)15/h2-4,8-9,12-13H,11H2,1H3,(H,14,15)/t8-,9+/m0/s1 |
InChI Key: | WSTUOPKRORLDCX-DTWKUNHWSA-N |
References: | Xu, F., et al. Org. Lett., 16, 5422 (2014). |
Complexity: | 247 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 227.07937252 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 4 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 227.07937252 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 113Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -2.9 |
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