N-(tert-Butyloxy)carbonyl-L-thyroxine - CAS 88404-22-2

Catalog:	BB062055
Product Name:	N-(tert-Butyloxy)carbonyl-L-thyroxine
CAS:	88404-22-2
Synonyms:	N-[(1,1-Dimethylethoxy)carbonyl]-O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine

Technical Data

IUPAC Name:	(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Description:	N-(tert-Butyloxy)carbonyl-L-thyroxine is used in the preparation of Thyroxine (T425601) analogue biosensors for use on the BIAcore surface plasmon resonance instrument.
Molecular Weight:	876.99
Molecular Formula:	C20H19I4NO6
Canonical SMILES:	CC(C)(C)OC(=O)NC(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)C(=O)O
InChI:	InChI=1S/C20H19I4NO6/c1-20(2,3)31-19(29)25-15(18(27)28)6-9-4-13(23)17(14(24)5-9)30-10-7-11(21)16(26)12(22)8-10/h4-5,7-8,15,26H,6H2,1-3H3,(H,25,29)(H,27,28)/t15-/m0/s1
InChI Key:	UFXHMKCFGLKNNF-HNNXBMFYSA-N
Solubility:	Chloroform, Dichloromethane, Methanol
References:	Adamczyk, M. et al. Bioconj. Chem., 8, 133 (1997).

Complexity:	609
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	876.7391
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	876.7391
Rotatable Bond Count:	8
Topological Polar Surface Area:	105Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.3