tert-butyl (2R)-4-methyl-2-[(2R)-2-(2-phenoxyacetamido)-3-phenylpropanamido]pentanoate

• ChemBase ID: 182639
• Molecular Formular: C27H36N2O5
• Molecular Mass: 468.58514
• Monoisotopic Mass: 468.26242226
• SMILES: C(=O)(N[C@@H](C(=O)OC(C)(C)C)CC(C)C)[C@H](NC(=O)COc1ccccc1)Cc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)OC(C)(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C27H36N2O5/c1-19(2)16-23(26(32)34-27(3,4)5)29-25(31)22(17-20-12-8-6-9-13-20)28-24(30)18-33-21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,30)(H,29,31)/t22-,23-/m1/s1
• InChIKey: JFRYCSAIXVZOSZ-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-4-methyl-2-[(2R)-2-(2-phenoxyacetamido)-3-phenylpropanamido]pentanoate
• IUPAC Traditional name: tert-butyl (2R)-4-methyl-2-[(2R)-2-(2-phenoxyacetamido)-3-phenylpropanamido]pentanoate

Database IDs

• PubChem SID: 164238549
• PubChem CID: 16395494

CALCULATED PROPERTIES

• Acid pKa: 12.093298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.33081
• LogD (pH = 7.4): 4.3308024
• Log P: 4.33081
• Molar Refractivity: 130.0679 cm^3
• Polarizability: 51.4062 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds