(2S)-2-[[(2S)-2-[[2-[(4-Hydroxybenzoyl)Amino]Acetyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-4-Methylpentanoic Acid
[CAS# 77697-23-5]

Identification

• Name: (2S)-2-[[(2S)-2-[[2-[(4-Hydroxybenzoyl)Amino]Acetyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-4-Methylpentanoic Acid
• Synonyms: (2S)-2-[[(2S)-2-[[2-[(4-Hydroxybenzoyl)Amino]Acetyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-4-Methyl-Pentanoic Acid; (2S)-2-[[(2S)-2-[[2-[[(4-Hydroxyphenyl)-Oxomethyl]Amino]-1-Oxoethyl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]Amino]-4-Methylpentanoic Acid; (2S)-2-[[(2S)-2-[[2-[(4-Hydroxybenzoyl)Amino]Acetyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-4-Methyl-Valeric Acid
• Molecular Formula: C₂₁H₂₇N₅O₆
• Molecular Weight: 445.47
• CAS Registry Number: 77697-23-5
• SMILES: [C@H](NC(=O)[C@@H](NC(=O)CNC(=O)C1=CC=C(O)C=C1)CC2=CN=C[NH]2)(CC(C)C)C(O)=O
• InChI: 1S/C21H27N5O6/c1-12(2)7-17(21(31)32)26-20(30)16(8-14-9-22-11-24-14)25-18(28)10-23-19(29)13-3-5-15(27)6-4-13/h3-6,9,11-12,16-17,27H,7-8,10H2,1-2H3,(H,22,24)(H,23,29)(H,25,28)(H,26,30)(H,31,32)/t16-,17-/m0/s1
• InChIKey: IHVRJTCVMKJNRP-IRXDYDNUSA-N
• Protein Sequence: p-Hydroxyhippuryl-His-Leu-OH

Properties

• Density: 1.337g/cm³ (Cal.)
• Boiling point: 945.133°C at 760 mmHg (Cal.)
• Flash point: 525.398°C (Cal.)