(2S)-2-[[2-[(5-Hydroxy1h-Indole-3-Carbonyl)Amino]Acetyl]Amino]-3-(4-Hydroxy-3-Iodophenyl)Propanoic Acid
[CAS# 78044-52-7]

Identification

• Name: (2S)-2-[[2-[(5-Hydroxy1h-Indole-3-Carbonyl)Amino]Acetyl]Amino]-3-(4-Hydroxy-3-Iodophenyl)Propanoic Acid
• Synonyms: (2S)-2-[[2-[(5-Hydroxy1h-Indole-3-Carbonyl)Amino]Acetyl]Amino]-3-(4-Hydroxy-3-Iodo-Phenyl)Propanoic Acid; (2S)-2-[[2-[[(5-Hydroxy-1H-Indol-3-Yl)-Oxomethyl]Amino]-1-Oxoethyl]Amino]-3-(4-Hydroxy-3-Iodophenyl)Propanoic Acid; (2S)-2-[[2-[(5-Hydroxy1h-Indole-3-Carbonyl)Amino]Acetyl]Amino]-3-(4-Hydroxy-3-Iodo-Phenyl)Propionic Acid
• Molecular Formula: C₂₀H₁₈IN₃O₆
• Molecular Weight: 523.28
• CAS Registry Number: 78044-52-7
• SMILES: [C@H](NC(=O)CNC(=O)C1=C[NH]C2=C1C=C(O)C=C2)(CC3=CC(=C(O)C=C3)I)C(=O)O
• InChI: 1S/C20H18IN3O6/c21-14-5-10(1-4-17(14)26)6-16(20(29)30)24-18(27)9-23-19(28)13-8-22-15-3-2-11(25)7-12(13)15/h1-5,7-8,16,22,25-26H,6,9H2,(H,23,28)(H,24,27)(H,29,30)/t16-/m0/s1
• InChIKey: QRXFOGYVYGJCJH-INIZCTEOSA-N

Properties

• Density: 1.812g/cm³ (Cal.)
• Boiling point: 883.502°C at 760 mmHg (Cal.)
• Flash point: 488.125°C (Cal.)