ethyl 2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}acetate

• ChemBase ID: 184673
• Molecular Formular: C28H42N4O10
• Molecular Mass: 594.65388
• Monoisotopic Mass: 594.29009356
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)NCC(=O)OCC)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H42N4O10/c1-9-39-22(34)16-29-21(33)15-30-23(35)17(2)31-24(36)20(32-25(37)41-27(3,4)5)14-18-10-12-19(13-11-18)40-26(38)42-28(6,7)8/h10-13,17,20H,9,14-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,36)(H,32,37)/t17-,20?/m0/s1
• InChIKey: QOODJIGZPUJBAH-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}acetate
• IUPAC Traditional name: ethyl 2-{2-[(2S)-2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido}propanamido]acetamido}acetate

Database IDs

• PubChem SID: 164240583
• PubChem CID: 16396049

CALCULATED PROPERTIES

• Acid pKa: 11.654536
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.6058404
• LogD (pH = 7.4): 1.6058193
• Log P: 1.6058407
• Molar Refractivity: 148.973 cm^3
• Polarizability: 58.76095 Å^3
• Polar Surface Area: 187.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds