(3S,6S)-3-(2-Methylsulfanylethyl)-6-(Phenylmethyl)-1,4,7-Triazacyclotridecane-2,5,8-Trione
[CAS# 77052-97-2]

Identification

• Name: (3S,6S)-3-(2-Methylsulfanylethyl)-6-(Phenylmethyl)-1,4,7-Triazacyclotridecane-2,5,8-Trione
• Synonyms: (3S,6S)-3-[2-(Methylthio)Ethyl]-6-(Phenylmethyl)-1,4,7-Triazacyclotridecane-2,5,8-Trione; (3S,6S)-6-(Benzyl)-3-[2-(Methylthio)Ethyl]-1,4,7-Triazacyclotridecane-2,5,8-Trione; Cyclo(Phenylalanylmethionine-Epsilon-Aminohexanoic Acid)
• Molecular Formula: C₂₀H₂₉N₃O₃S
• Molecular Weight: 391.53
• CAS Registry Number: 77052-97-2
• SMILES: [C@H]1(NC(=O)CCCCCNC(=O)[C@@H](NC1=O)CCSC)CC2=CC=CC=C2
• InChI: 1S/C20H29N3O3S/c1-27-13-11-16-19(25)21-12-7-3-6-10-18(24)22-17(20(26)23-16)14-15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/m0/s1
• InChIKey: QRMSNDYYMOKSDR-IRXDYDNUSA-N

Properties

• Density: 1.104g/cm³ (Cal.)
• Boiling point: 732.617°C at 760 mmHg (Cal.)
• Flash point: 396.873°C (Cal.)