1,5-dibenzyl (2S)-2-(2-acetamidoacetamido)pentanedioate

• ChemBase ID: 210624
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: C(=O)([C@@H](NC(=O)CNC(=O)C)CCC(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H26N2O6/c1-17(26)24-14-21(27)25-20(23(29)31-16-19-10-6-3-7-11-19)12-13-22(28)30-15-18-8-4-2-5-9-18/h2-11,20H,12-16H2,1H3,(H,24,26)(H,25,27)/t20-/m0/s1
• InChIKey: KHIIYKCGCVCABY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl (2S)-2-(2-acetamidoacetamido)pentanedioate
• IUPAC Traditional name: 1,5-dibenzyl (2S)-2-(2-acetamidoacetamido)pentanedioate

Database IDs

• PubChem SID: 164266534
• PubChem CID: 16403401

CALCULATED PROPERTIES

• Acid pKa: 12.053509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5224355
• LogD (pH = 7.4): 1.5224272
• Log P: 1.5224357
• Molar Refractivity: 112.2984 cm^3
• Polarizability: 44.153206 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *D-isomer
• Classification: Rare Derivatives of Natural Compounds