p-SCN-Bn-CHX-A"-DTPA - CAS 157380-45-5

Catalog:	BB056789
Product Name:	p-SCN-Bn-CHX-A"-DTPA
CAS:	157380-45-5
Synonyms:	[(R)-2-Amino-3-(4-isothiocyanatophenyl)propyl]-trans-(S,S)-cyclohexane-1,2-diamine-pentaacetic acid; N-[(1S,2S)-2-[Bis(carboxymethyl)amino]cyclohexyl]-N-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]glycine; CHX-A''-DTPA; CITC-CHXA''DTPA

Technical Data

IUPAC Name:	2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid
Description:	p-SCN-Bn-CHX-A"-DTPA is a novel bifunctional maleimido CHX-A'' chelator for conjugation to thiol-containing biomolecules such as trastuzumab and binding to ovarian cancer cells.
Molecular Weight:	594.63
Molecular Formula:	C26H34N4O10S
Canonical SMILES:	C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI:	InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t19-,20+,21+/m0/s1
InChI Key:	QZVREUUCWLULJM-PWRODBHTSA-N
References:	Xu, H. et al. Bioorg. Med. Chem. Lett. Vol. 18 (2008).

Complexity:	951
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	3
Defined Bond Stereocenter Count:	0
Exact Mass:	594.19956447
Formal Charge:	0
Heavy Atom Count:	41
Hydrogen Bond Acceptor Count:	15
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	594.19956447
Rotatable Bond Count:	18
Topological Polar Surface Area:	241Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-3.8