2-[[(1R)-2-(Bis(Carboxymethyl)Amino)Cyclohexyl]-[(2S)-2-(Bis(Carboxymethyl)Amino)-3-(4-Isothiocyanatophenyl)Propyl]Amino]Acetic Acid
[CAS# 142434-84-2]

Identification

• Name: 2-[[(1R)-2-(Bis(Carboxymethyl)Amino)Cyclohexyl]-[(2S)-2-(Bis(Carboxymethyl)Amino)-3-(4-Isothiocyanatophenyl)Propyl]Amino]Acetic Acid
• Synonyms: 2-[[(1R)-2-(Bis(Carboxymethyl)Amino)Cyclohexyl]-[(2S)-2-(Bis(Carboxymethyl)Amino)-3-(4-Isothiocyanatophenyl)Propyl]Amino]Ethanoic Acid; (1Alpha(S*),2Beta)-(+-)-N-(2-(Bis(Carbonymethyl)Amino)Cyclohexyl)-N-(2-(Bis(Carboxymethyl)Amino)-3-(4-Isothiocyanatophenyl)Propyl)Glycine; 2-(P-Isothiocyanatobenzyl)-Cyclohexyl-Dtpa
• Molecular Formula: C₂₆H₃₄N₄O₁₀S
• Molecular Weight: 594.64
• CAS Registry Number: 142434-84-2
• SMILES: S=C=NC2=CC=C(C[C@H](N(CC(=O)O)CC(=O)O)CN([C@H]1C(N(CC(=O)O)CC(=O)O)CCCC1)CC(=O)O)C=C2
• 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
• InChIKey: QZVREUUCWLULJM-MCOCGALXSA-N

Properties

• Density: 1.444g/cm³ (Cal.)
• Boiling point: 905.289°C at 760 mmHg (Cal.)
• Flash point: 501.301°C (Cal.)