(2S)-2-[[(Benzyloxy)carbonyl]amino]-5-hexenoic Acid tert-Butyl Ester - CAS 127623-77-2

Catalog:	BB073594
Product Name:	(2S)-2-[[(Benzyloxy)carbonyl]amino]-5-hexenoic Acid tert-Butyl Ester
CAS:	127623-77-2
Synonyms:	(2S)-2-[[(Phenylmethoxy)carbonyl]amino]-5-hexenoic Acid 1,1-Dimethylethyl Ester

Technical Data

IUPAC Name:	tert-butyl (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoate
Description:	(2S)-2-[[(Benzyloxy)carbonyl]amino]-5-hexenoic Acid tert-Butyl Ester is a reactant used in the preparation of the two collagen cross-links pyridinoline and deoxypyridinoline. It is also used in the preparation of acyl derivatives of N-hydroxypyridine-2-thione.
Molecular Weight:	319.4
Molecular Formula:	C18H25NO4
Canonical SMILES:	CC(C)(C)OC(=O)C(CCC=C)NC(=O)OCC1=CC=CC=C1
InChI:	InChI=1S/C18H25NO4/c1-5-6-12-15(16(20)23-18(2,3)4)19-17(21)22-13-14-10-8-7-9-11-14/h5,7-11,15H,1,6,12-13H2,2-4H3,(H,19,21)/t15-/m0/s1
InChI Key:	DINMGAIULDFCAH-HNNXBMFYSA-N
Solubility:	Dichloromethane, Ethyl Acetate
Appearance:	Colorless Oil
References:	Allevi, P. et al. Tetrahedron., 13, 1901 (2002); arton, Derek H. & Samadi, M. Tetrahedron., 48, 7083 (1992).

Complexity:	394
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	319.17835828
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	319.17835828
Rotatable Bond Count:	10
Topological Polar Surface Area:	64.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8