3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic Acid - CAS 1798042-66-6

Catalog:	BB073794
Product Name:	3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic Acid
CAS:	1798042-66-6
Synonyms:	3-(2-Hydroxyethylcarbamoyl)-2,4,6-triiodo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoic acid; 3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoi; 3-[(2-(Benzyloxycarbonyl)aminoacetyl)amino]-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic Acid

Technical Data

IUPAC Name:	3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoic acid
Description:	Intermediate in the preparation of radiocontrast agents.
Molecular Weight:	793.09
Molecular Formula:	C20H18I3N3O7
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I
InChI:	InChI=1S/C20H18I3N3O7/c21-14-12(18(29)24-6-7-27)15(22)17(16(23)13(14)19(30)31)26-11(28)8-25-20(32)33-9-10-4-2-1-3-5-10/h1-5,27H,6-9H2,(H,24,29)(H,25,32)(H,26,28)(H,30,31)
InChI Key:	RSNIUQKHLNRIQE-UHFFFAOYSA-N
Appearance:	White Solid

Complexity:	708
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	792.8279
Formal Charge:	0
Heavy Atom Count:	33
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	792.8279
Rotatable Bond Count:	10
Topological Polar Surface Area:	154Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4