Methyl (2S)-2-[[(2S)-4-Methyl-2-[[(2S)-2-[(2-Methylpropan-2-Yl)Oxycarbonylamino]-4-Methylsulfanylbutanoyl]Amino]Pentanoyl]Amino]-3-Phenylpropanoate
[CAS# 77542-78-0]

Identification

• Name: Methyl (2S)-2-[[(2S)-4-Methyl-2-[[(2S)-2-[(2-Methylpropan-2-Yl)Oxycarbonylamino]-4-Methylsulfanylbutanoyl]Amino]Pentanoyl]Amino]-3-Phenylpropanoate
• Synonyms: Methyl (2S)-2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-4-Methylsulfanyl-Butanoyl]Amino]-4-Methyl-Pentanoyl]Amino]-3-Phenyl-Propanoate; (2S)-2-[[(2S)-2-[[(2S)-2-[(Tert-Butoxy-Oxomethyl)Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-4-Methyl-1-Oxopentyl]Amino]-3-Phenylpropanoic Acid Methyl Ester; (2S)-2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-4-(Methylthio)Butanoyl]Amino]-4-Methyl-Pentanoyl]Amino]-3-Phenyl-Propionic Acid Methyl Ester
• Molecular Formula: C₂₆H₄₁N₃O₆S
• Molecular Weight: 523.69
• CAS Registry Number: 77542-78-0
• SMILES: [C@H](C(=O)OC)(NC([C@@H](NC([C@@H](NC(=O)OC(C)(C)C)CCSC)=O)CC(C)C)=O)CC1=CC=CC=C1
• InChI: 1S/C26H41N3O6S/c1-17(2)15-20(23(31)28-21(24(32)34-6)16-18-11-9-8-10-12-18)27-22(30)19(13-14-36-7)29-25(33)35-26(3,4)5/h8-12,17,19-21H,13-16H2,1-7H3,(H,27,30)(H,28,31)(H,29,33)/t19-,20-,21-/m0/s1
• InChIKey: ZYYVYDQRUVQNER-ACRUOGEOSA-N

Properties

• Density: 1.132g/cm³ (Cal.)
• Boiling point: 725.958°C at 760 mmHg (Cal.)
• Flash point: 392.845°C (Cal.)