N-(2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)ethyl)-N-(2-(4-(((benzyloxy)carbonyl)amino)-2-oxopyrimidin-1(2H)-yl)acetyl)glycine - CAS 169396-95-6

Catalog:	BB063518
Product Name:	N-(2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)ethyl)-N-(2-(4-(((benzyloxy)carbonyl)amino)-2-oxopyrimidin-1(2H)-yl)acetyl)glycine
CAS:	169396-95-6
Synonyms:	N- [2- [[(9H- Fluoren- 9- ylmethoxy) carbonyl] amino] ethyl] - N- [[2- oxo- 4- [[(phenylmethoxy) carbonyl] amino] - 1(2H) - pyrimidinyl] acetyl] glycine; Cytosine N-CBZ AA-FMOC

Technical Data

IUPAC Name:	2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid
Description:	N-(2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)ethyl)-N-(2-(4-(((benzyloxy)carbonyl)amino)-2-oxopyrimidin-1(2H)-yl)acetyl)glycine is a peptide nucleic acid (PNA) that can be useful in the synthesis of pyrrolidine- based peptide nucleic acid that contains tertiary amines in the main chain and examining its internalization into cells. It can also be useful in the synthesis dioxime- peptide nucleic acids.
Molecular Weight:	625.63
Molecular Formula:	C33H31N5O8
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)NC2=NC(=O)N(C=C2)CC(=O)N(CCNC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)CC(=O)O
InChI:	InChI=1S/C33H31N5O8/c39-29(18-38-16-14-28(35-31(38)42)36-33(44)45-20-22-8-2-1-3-9-22)37(19-30(40)41)17-15-34-32(43)46-21-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-14,16,27H,15,17-21H2,(H,34,43)(H,40,41)(H,35,36,42,44)
InChI Key:	JFZLVBIRMJOBKZ-UHFFFAOYSA-N
References:	Kitamatsu, M., et al. Chem. Lett., 35, 300 (2006); Mokhir, A., et al. Bioorg. Med. Chem. Lett., 14, 2927 (2004).

Complexity:	1160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	625.21726296
Formal Charge:	0
Heavy Atom Count:	46
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	625.21726296
Rotatable Bond Count:	14
Topological Polar Surface Area:	167Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9