1-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oic acid

• ChemBase ID: 141631
• Molecular Formular: C37H69N3O16S
• Molecular Mass: 844.01926
• Monoisotopic Mass: 843.43985414
• SMILES: C1C2C(C(S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)NC(=O)N2
• Canonical SMILES: O=C(CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C37H69N3O16S/c41-34(4-2-1-3-33-36-32(31-57-33)39-37(44)40-36)38-6-8-46-10-12-48-14-16-50-18-20-52-22-24-54-26-28-56-30-29-55-27-25-53-23-21-51-19-17-49-15-13-47-11-9-45-7-5-35(42)43/h32-33,36H,1-31H2,(H,38,41)(H,42,43)(H2,39,40,44)
• InChIKey: AEMUKWXFLKZKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oic acid
• IUPAC Traditional name: 1-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oic acid
• Synonyms: Biotin-PEG acid (n = 11); O-[2-(Biotinylamino)ethyl]-O′-(2-carboxyethyl)undecaethylene glycol; 生物素-PEG 酸（聚合度为 11）; O-[2-(生物素基氨基)乙基]-O′-(2-羧乙基)十一乙二醇

Database IDs

• PubChem SID: 162235865
• PubChem CID: 51340869

CALCULATED PROPERTIES

• Acid pKa: 4.1880603
• H Acceptors: 16
• H Donor: 4
• LogD (pH = 5.5): -2.442558
• LogD (pH = 7.4): -4.154107
• Log P: -1.112553
• Molar Refractivity: 210.0758 cm^3
• Polarizability: 83.19549 Å^3
• Polar Surface Area: 218.29 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (oligomer purity)
• Empirical Formula (Hill Notation): C37H69N3O16S

DETAILS

Sigma Aldrich - 689998

Packaging
100 mg in glass bottle