2-(Acetylamino)-2-[[8-(acetyloxy)-3-quinolinyl]methyl]propanedioic Acid 1,3-Diethyl Ester - CAS 1123191-91-2

Catalog:	BB075579
Product Name:	2-(Acetylamino)-2-[[8-(acetyloxy)-3-quinolinyl]methyl]propanedioic Acid 1,3-Diethyl Ester
CAS:	1123191-91-2
Synonyms:	Diethyl 2-acetamido-2-[(8-acetyloxyquinolin-3-yl)methyl]propanedioate; 2-(Acetylamino)-2-[[8-(acetyloxy)-3-quinolinyl]methyl]propanedioic Acid 1,3-Diethyl Ester

Technical Data

IUPAC Name:	diethyl 2-acetamido-2-[(8-acetyloxyquinolin-3-yl)methyl]propanedioate
Description:	2-(Acetylamino)-2-[[8-(acetyloxy)-3-quinolinyl]methyl]propanedioic Acid 1,3-Diethyl Ester is an intermediate in the synthesis of metal-ion chelating amino acid into proteins as a biophysical probe.
Molecular Weight:	416.42
Molecular Formula:	C21H24N2O7
Canonical SMILES:	CCOC(=O)C(CC1=CN=C2C(=C1)C=CC=C2OC(=O)C)(C(=O)OCC)NC(=O)C
InChI:	InChI=1S/C21H24N2O7/c1-5-28-19(26)21(23-13(3)24,20(27)29-6-2)11-15-10-16-8-7-9-17(30-14(4)25)18(16)22-12-15/h7-10,12H,5-6,11H2,1-4H3,(H,23,24)
InChI Key:	ZCZOWFYKPATUTR-UHFFFAOYSA-N
Solubility:	DCM
Appearance:	Pale Green Solid
Storage:	-20°C
References:	Lee, H. S., et al. J. Am. Chem. Soc., 131, 2481 (2009).

Complexity:	633
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	416.15835111
Formal Charge:	0
Heavy Atom Count:	30
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	416.15835111
Rotatable Bond Count:	11
Topological Polar Surface Area:	121Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1