beta-Casomorphin I
[CAS# 97453-39-9]

Identification

• Name: beta-Casomorphin I
• Synonyms: (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Pyrrolidine-2-Carbonyl]Amino]-3-Phenyl-Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Methyl-Pentanoic Acid; (2S,3S)-2-[[[(2S)-1-[(2S)
• Molecular Formula: C₄₁H₅₅N₇O₉
• Molecular Weight: 789.93
• CAS Registry Number: 97453-39-9
• SMILES: [C@@H]5(N(C(=O)[C@@H](NC(=O)[C@H]3N(C(=O)CNC(=O)[C@H]2N(C(=O)[C@@H](N)CC1=CC=C(O)C=C1)CCC2)CCC3)CC4=CC=CC=C4)CCC5)C(=O)N[C@@H]([C@H](CC)C)C(=O)O
• InChI: 1S/C41H55N7O9/c1-3-25(2)35(41(56)57)45-38(53)33-14-9-21-48(33)40(55)30(23-26-10-5-4-6-11-26)44-37(52)32-13-7-19-46(32)34(50)24-43-36(51)31-12-8-20-47(31)39(54)29(42)22-27-15-17-28(49)18-16-27/h4-6,10-11,15-18,25,29-33,35,49H,3,7-9,12-14,19-24,42H2,1-2H3,(
• InChIKey: LQLSYASVDUKPRI-JKXTZXEVSA-N

Properties

• Density: 1.32g/cm³ (Cal.)
• Boiling point: 1170.516°C at 760 mmHg (Cal.)
• Flash point: 661.705°C (Cal.)