(2S)-2-amino-3-mercapto-3-methyl-butyric acid [(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl] ester
[CAS# 117550-12-6]

Identification

• Name: (2S)-2-amino-3-mercapto-3-methyl-butyric acid [(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl] ester
• Synonyms: [(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Sulfanyl-Propanoyl]Amino]-3-Phenyl-Propanoyl] (2S)-2-Amino-3-Methyl-3-Sulfanyl-Butanoate; (2S)-2-Amino-3-Mercapto-3-Methylbutanoic Acid [(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3-Mercapto-1-Oxopropyl]Amino]-1-Oxo-3-Phenylpropyl] Ester; (2S)-2-Amino-3-Mercapto-3-Methyl-Butyric Acid [(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Mercapto-Propanoyl]Amino]-3-Phenyl-Propanoyl] Ester
• Molecular Formula: C₂₆H₃₄N₄O₆S₂
• Molecular Weight: 562.70
• CAS Registry Number: 117550-12-6
• SMILES: [C@@H](C(=O)OC([C@@H](NC([C@H](NC([C@@H](N)CC1=CC=C(O)C=C1)=O)CS)=O)CC2=CC=CC=C2)=O)(N)C(C)(C)S
• InChI: 1S/C26H34N4O6S2/c1-26(2,38)21(28)25(35)36-24(34)19(13-15-6-4-3-5-7-15)29-23(33)20(14-37)30-22(32)18(27)12-16-8-10-17(31)11-9-16/h3-11,18-21,31,37-38H,12-14,27-28H2,1-2H3,(H,29,33)(H,30,32)/t18-,19-,20+,21-/m0/s1
• InChIKey: LINHQEFGHROEAQ-BURNTYAHSA-N

Properties

• Density: 1.312g/cm³ (Cal.)
• Boiling point: 827.351°C at 760 mmHg (Cal.)
• Flash point: 454.165°C (Cal.)