2-[[(2S)-1-(Bis(Carboxymethyl)Amino)-3-[4-(2-Hydroxyethylcarbamothioylamino)Phenyl]Propan-2-Yl]-(Carboxymethyl)Amino]Acetic Acid
[CAS# 128817-30-1]

Identification

• Name: 2-[[(2S)-1-(Bis(Carboxymethyl)Amino)-3-[4-(2-Hydroxyethylcarbamothioylamino)Phenyl]Propan-2-Yl]-(Carboxymethyl)Amino]Acetic Acid
• Synonyms: 2-[[(1S)-1-[(Bis(Carboxymethyl)Amino)Methyl]-2-[4-(2-Hydroxyethylcarbamothioylamino)Phenyl]Ethyl]-(Carboxymethyl)Amino]Acetic Acid; 2-[[(1S)-1-[(Bis(Carboxymethyl)Amino)Methyl]-2-[4-[[(2-Hydroxyethylamino)-Thioxomethyl]Amino]Phenyl]Ethyl]-(Carboxymethyl)Amino]Acetic Acid; 2-[[(1S)-1-[(Bis(Carboxymethyl)Amino)Methyl]-2-[4-(2-Hydroxyethylthiocarbamoylamino)Phenyl]Ethyl]-(Carboxymethyl)Amino]Acetic Acid
• Molecular Formula: C₂₀H₂₈N₄O₉S
• Molecular Weight: 500.52
• CAS Registry Number: 128817-30-1
• SMILES: [C@@H](CN(CC(=O)O)CC(=O)O)(CC1=CC=C(C=C1)NC(=S)NCCO)N(CC(=O)O)CC(=O)O
• InChI: 1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1
• InChIKey: PQYGLZAKNWQTCV-HNNXBMFYSA-N

Properties

• Density: 1.526g/cm³ (Cal.)
• Boiling point: 812.595°C at 760 mmHg (Cal.)
• Flash point: 445.241°C (Cal.)