tert-butyl N-{35-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-yl}carbamate

• ChemBase ID: 152418
• Molecular Formular: C33H64N2O17
• Molecular Mass: 760.86446
• Monoisotopic Mass: 760.4204986
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C(=O)CO)C(=O)CO
• Canonical SMILES: OCC(=O)N(C(=O)CO)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H64N2O17/c1-33(2,3)52-32(40)34-4-6-41-8-10-43-12-14-45-16-18-47-20-22-49-24-26-51-27-25-50-23-21-48-19-17-46-15-13-44-11-9-42-7-5-35(30(38)28-36)31(39)29-37/h36-37H,4-29H2,1-3H3,(H,34,40)
• InChIKey: FTVQYNSXSAAXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{35-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{35-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-yl}carbamate
• Synonyms: Boc-PEG-acid (n=11); O-[2-(Boc-amino)-ethyl]-O′-[2-(diglycolyl-amino)ethyl]decaethylene glycol; Boc-PEG-酸（聚合度为 11）; O-[2-(Boc-氨基)-乙基]-O′-[2-(二羟乙酰基-氨基)乙基]十甘醇

Database IDs

• MDL Number: MFCD03453251
• PubChem SID: 24887509; 162246563
• PubChem CID: 71311554

CALCULATED PROPERTIES

• Acid pKa: 13.255223
• H Acceptors: 16
• H Donor: 3
• LogD (pH = 5.5): -2.274117
• LogD (pH = 7.4): -2.2741177
• Log P: -2.274117
• Molar Refractivity: 186.6342 cm^3
• Polarizability: 73.93887 Å^3
• Polar Surface Area: 217.7 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (oligomer purity)
• Empirical Formula (Hill Notation): C33H64N2O17

DETAILS

Sigma Aldrich - 79898

Packaging
500 mg in poly bottle