(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-Formamido-4-Methylsulfanylbutanoyl]Amino]-3-Methylpentanoyl]Amino]-4-Methylpentanoyl]Amino]-3-Phenylpropanoic Acid
[CAS# 112275-27-1]

Identification

• Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-Formamido-4-Methylsulfanylbutanoyl]Amino]-3-Methylpentanoyl]Amino]-4-Methylpentanoyl]Amino]-3-Phenylpropanoic Acid
• Synonyms: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-Formamido-4-Methylsulfanyl-Butanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-4-Methyl-Pentanoyl]Amino]-3-Phenyl-Propanoic Acid; (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-Formamido-4-(Methylthio)-1-Oxobutyl]Amino]-3-Methyl-1-Oxopentyl]Amino]-4-Methyl-1-Oxopentyl]Amino]-3-Phenylpropanoic Acid; (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-Formamido-4-(Methylthio)Butanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-4-Methyl-Pentanoyl]Amino]-3-Phenyl-Propionic Acid
• Molecular Formula: C₂₇H₄₂N₄O₆S
• Molecular Weight: 550.71
• CAS Registry Number: 112275-27-1
• SMILES: [C@H](C(=O)O)(NC([C@@H](NC([C@@H](NC([C@@H](NC=O)CCSC)=O)[C@H](CC)C)=O)CC(C)C)=O)CC1=CC=CC=C1
• InChI: 1S/C27H42N4O6S/c1-6-18(4)23(31-24(33)20(28-16-32)12-13-38-5)26(35)29-21(14-17(2)3)25(34)30-22(27(36)37)15-19-10-8-7-9-11-19/h7-11,16-18,20-23H,6,12-15H2,1-5H3,(H,28,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t18-,20-,21-,22-,23-/m0/s1
• InChIKey: CNRIWZMRFHIPDC-SVXFZJLFSA-N

Properties

• Density: 1.17g/cm³ (Cal.)
• Boiling point: 889.206°C at 760 mmHg (Cal.)
• Flash point: 491.574°C (Cal.)