(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

Technical Data

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:	113Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-2.9