Boc-ethanolamine Dibenzylphosphate - CAS 1076199-25-1

Catalog:	BB072457
Product Name:	Boc-ethanolamine Dibenzylphosphate
CAS:	1076199-25-1
Synonyms:	8-Phenyl-6-(phenylmethoxy)-5,7-dioxa-2-aza-6-phosphaoctanoic Acid 1,1-Dimethylethyl Ester 6-Oxide

Technical Data

IUPAC Name:	tert-butyl N-[2-bis(phenylmethoxy)phosphoryloxyethyl]carbamate
Description:	An intermediate of 1-Deoxy-D-xylulose 5-phosphate (DXP), as inhibitor of E. coli methylerythritol phosphate synthase.
Molecular Weight:	421.42
Molecular Formula:	C21H28NO6P
Canonical SMILES:	CC(C)(C)OC(=O)NCCOP(=O)(OCC1=CC=CC=C1)OCC2=CC=CC=C2
InChI:	InChI=1S/C21H28NO6P/c1-21(2,3)28-20(23)22-14-15-25-29(24,26-16-18-10-6-4-7-11-18)27-17-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3,(H,22,23)
InChI Key:	RVSMWJQWFJMFMT-UHFFFAOYSA-N
Melting Point:	69-70°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	White Solid
Storage:	-20°C, Hygroscopic
References:	Flesch, G., et al. Eur. J. Biochem., 175, 405 (1988), Rohmer, M., et al. Biochem. J., et al. 295, 517 (1993), Proteau, P.J., et al. Bioorg. Chem., 32, 483 (2004),.

Complexity:	498
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	421.16542461
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	421.16542461
Rotatable Bond Count:	12
Topological Polar Surface Area:	83.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2