1,5-dibenzyl (2R)-2-(4-acetamidobutanamido)pentanedioate

• ChemBase ID: 180696
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: C(=O)([C@H](NC(=O)CCCNC(=O)C)CCC(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(CC[C@H](C(=O)OCc1ccccc1)NC(=O)CCCNC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C25H30N2O6/c1-19(28)26-16-8-13-23(29)27-22(25(31)33-18-21-11-6-3-7-12-21)14-15-24(30)32-17-20-9-4-2-5-10-20/h2-7,9-12,22H,8,13-18H2,1H3,(H,26,28)(H,27,29)/t22-/m1/s1
• InChIKey: UNWBRHLBDSJYKJ-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl (2R)-2-(4-acetamidobutanamido)pentanedioate
• IUPAC Traditional name: 1,5-dibenzyl (2R)-2-(4-acetamidobutanamido)pentanedioate

Database IDs

• PubChem SID: 164236606
• PubChem CID: 16395033

CALCULATED PROPERTIES

• Acid pKa: 12.401304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.048109
• LogD (pH = 7.4): 2.0481057
• Log P: 2.0481095
• Molar Refractivity: 121.7528 cm^3
• Polarizability: 47.82515 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds