(2S)-1-[(2S)-2-[[1-Hydroxy-3-(4-Hydroxy-3-Iodophenyl)-1-Oxopropan-2-Yl]Amino]Propanoyl]Pyrrolidine-2-Carboxylic Acid
[CAS# 104531-07-9]

Identification

• Name: (2S)-1-[(2S)-2-[[1-Hydroxy-3-(4-Hydroxy-3-Iodophenyl)-1-Oxopropan-2-Yl]Amino]Propanoyl]Pyrrolidine-2-Carboxylic Acid
• Synonyms: (2S)-1-[(2S)-2-[[2-Hydroxy-1-[(4-Hydroxy-3-Iodo-Phenyl)Methyl]-2-Oxo-Ethyl]Amino]Propanoyl]Pyrrolidine-2-Carboxylic Acid; (2S)-1-[(2S)-2-[[2-Hydroxy-1-[(4-Hydroxy-3-Iodophenyl)Methyl]-2-Oxoethyl]Amino]-1-Oxopropyl]-2-Pyrrolidinecarboxylic Acid; (2S)-1-[(2S)-2-[[2-Hydroxy-1-(4-Hydroxy-3-Iodo-Benzyl)-2-Keto-Ethyl]Amino]Propanoyl]Proline
• Molecular Formula: C₁₇H₂₁IN₂O₆
• Molecular Weight: 476.27
• CAS Registry Number: 104531-07-9
• SMILES: [C@H]1(C(=O)O)N(CCC1)C([C@@H](NC(CC2=CC=C(C(=C2)I)O)C(=O)O)C)=O
• InChI: 1S/C17H21IN2O6/c1-9(15(22)20-6-2-3-13(20)17(25)26)19-12(16(23)24)8-10-4-5-14(21)11(18)7-10/h4-5,7,9,12-13,19,21H,2-3,6,8H2,1H3,(H,23,24)(H,25,26)/t9-,12?,13-/m0/s1
• InChIKey: OWPKZUVCCJEJRB-SKGBEAKQSA-N

Properties

• Density: 1.734g/cm³ (Cal.)
• Boiling point: 645.589°C at 760 mmHg (Cal.)
• Flash point: 344.24°C (Cal.)