(2S)-6-Amino-N-[(2S)-1-Amino-1-Oxopropan-2-Yl]-2-[[(2S)-2-[[(2S)-2-Hydroxy-3-Phenylpropanoyl]Amino]-3-Phenylpropanoyl]Amino]Hexanamide
[CAS# 137350-94-8]

Identification

• Name: (2S)-6-Amino-N-[(2S)-1-Amino-1-Oxopropan-2-Yl]-2-[[(2S)-2-[[(2S)-2-Hydroxy-3-Phenylpropanoyl]Amino]-3-Phenylpropanoyl]Amino]Hexanamide
• Synonyms: (2S)-6-Amino-N-[(1S)-2-Amino-1-Methyl-2-Oxo-Ethyl]-2-[[(2S)-2-[[(2S)-2-Hydroxy-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Hexanamide; (2S)-6-Amino-N-[(1S)-2-Amino-1-Methyl-2-Oxoethyl]-2-[[(2S)-2-[[(2S)-2-Hydroxy-1-Oxo-3-Phenylpropyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]Hexanamide; (2S)-6-Amino-N-[(1S)-2-Amino-2-Keto-1-Methyl-Ethyl]-2-[[(2S)-2-[[(2S)-2-Hydroxy-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Hexanamide
• Molecular Formula: C₂₇H₃₇N₅O₅
• Molecular Weight: 511.62
• CAS Registry Number: 137350-94-8
• SMILES: [C@H](C(=O)N)(NC([C@@H](NC([C@@H](NC([C@H](CC1=CC=CC=C1)O)=O)CC2=CC=CC=C2)=O)CCCCN)=O)C
• InChI: 1S/C27H37N5O5/c1-18(24(29)34)30-25(35)21(14-8-9-15-28)31-26(36)22(16-19-10-4-2-5-11-19)32-27(37)23(33)17-20-12-6-3-7-13-20/h2-7,10-13,18,21-23,33H,8-9,14-17,28H2,1H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t18-,21-,22-,23-/m0/s1
• InChIKey: XPSMGYNORQJNOF-QGQQZZQASA-N

Properties

• Density: 1.222g/cm³ (Cal.)
• Boiling point: 914.435°C at 760 mmHg (Cal.)
• Flash point: 506.832°C (Cal.)