1,5-bis(1S)-1-amino-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl (2S)-2-acetamidopentanedioate

• ChemBase ID: 797438
• Molecular Formular: C39H59N5O5
• Molecular Mass: 677.91626
• Monoisotopic Mass: 677.45162001
• SMILES: C(=O)([C@H](CCC(=O)O[C@](CC(C)C)(N)c1c(cccc1)N1CCCCC1)NC(=O)C)O[C@](CC(C)C)(N)c1c(cccc1)N1CCCCC1
• Canonical SMILES: CC(=O)N[C@H](C(=O)O[C@](c1ccccc1N1CCCCC1)(CC(C)C)N)CCC(=O)O[C@](c1ccccc1N1CCCCC1)(CC(C)C)N
• InChI: InChI=1S/C39H59N5O5/c1-28(2)26-38(40,31-16-8-10-18-34(31)43-22-12-6-13-23-43)48-36(46)21-20-33(42-30(5)45)37(47)49-39(41,27-29(3)4)32-17-9-11-19-35(32)44-24-14-7-15-25-44/h8-11,16-19,28-29,33H,6-7,12-15,20-27,40-41H2,1-5H3,(H,42,45)/t33-,38-,39-/m0/s1
• InChIKey: RLBSPAZFKXIZLO-UEQQSRGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(1S)-1-amino-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl (2S)-2-acetamidopentanedioate
• IUPAC Traditional name: 1,5-bis(1S)-1-amino-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl (2S)-2-acetamidopentanedioate
• Synonyms: (S)-3-Methyl-1-(2-(piperidin-1-yl)phenyl)butan-1-aMine (S)-2-acetaMidopentanedioate

Database IDs

• CAS Number: 219921-94-5

CALCULATED PROPERTIES

• Acid pKa: 12.597872
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 6.744285
• LogD (pH = 7.4): 6.834163
• Log P: 6.835375
• Molar Refractivity: 195.2913 cm^3
• Polarizability: 76.24437 Å^3
• Polar Surface Area: 140.22 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%