tert-butyl N-{23-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21-heptaoxatricosan-1-yl}carbamate

• ChemBase ID: 152449
• Molecular Formular: C25H48N2O13
• Molecular Mass: 584.65422
• Monoisotopic Mass: 584.31563961
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN(C(=O)CO)C(=O)CO
• Canonical SMILES: OCC(=O)N(C(=O)CO)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H48N2O13/c1-25(2,3)40-24(32)26-4-6-33-8-10-35-12-14-37-16-18-39-19-17-38-15-13-36-11-9-34-7-5-27(22(30)20-28)23(31)21-29/h28-29H,4-21H2,1-3H3,(H,26,32)
• InChIKey: BAMLLPMHTABXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{23-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21-heptaoxatricosan-1-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{23-[2-hydroxy-N-(2-hydroxyacetyl)acetamido]-3,6,9,12,15,18,21-heptaoxatricosan-1-yl}carbamate
• Synonyms: Boc-PEG-acid (n=7); O-[2-(Boc-amino)-ethyl]-O′-[2-(diglycolyl-amino)ethyl]hexaethylene glycol; Boc-PEG-酸（聚合度为 7）; O-[2-(Boc-氨基)-乙基]-O′-[2-(二羟乙酰基-氨基)乙基]六甘醇

Database IDs

• CAS Number: 600141-83-1
• MDL Number: MFCD03453228
• PubChem SID: 24886039; 162246594
• PubChem CID: 71311556

CALCULATED PROPERTIES

• Acid pKa: 13.255223
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): -2.086215
• LogD (pH = 7.4): -2.0862157
• Log P: -2.086215
• Molar Refractivity: 142.4602 cm^3
• Polarizability: 56.36911 Å^3
• Polar Surface Area: 180.78 Å^2
• Rotatable Bonds: 28
• 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): C25H48N2O13

DETAILS

Sigma Aldrich - 70001

Packaging
500 mg in poly bottle