tert-butyl N-({[3-(2-{2-[3-(2-chloroacetamido)propoxy]ethoxy}ethoxy)propyl]carbamoyl}methyl)-N-methylcarbamate

• ChemBase ID: 164083
• Molecular Formular: C20H38ClN3O7
• Molecular Mass: 467.98462
• Monoisotopic Mass: 467.23982825
• SMILES: N(CC(=O)NCCCOCCOCCOCCCNC(=O)CCl)(C)C(=O)OC(C)(C)C
• Canonical SMILES: ClCC(=O)NCCCOCCOCCOCCCNC(=O)CN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H38ClN3O7/c1-20(2,3)31-19(27)24(4)16-18(26)23-8-6-10-29-12-14-30-13-11-28-9-5-7-22-17(25)15-21/h5-16H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: PLQCYJMLROEZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({[3-(2-{2-[3-(2-chloroacetamido)propoxy]ethoxy}ethoxy)propyl]carbamoyl}methyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-({[3-(2-{2-[3-(2-chloroacetamido)propoxy]ethoxy}ethoxy)propyl]carbamoyl}methyl)-N-methylcarbamate
• Synonyms: N'-(13-Chloroacetamido-4,7,10-trioxatridecanyl)-N-methyl-N-tert-butoxycarbonyl-glycinamide

Database IDs

• PubChem SID: 162258218
• PubChem CID: 71314686

CALCULATED PROPERTIES

• Acid pKa: 13.150344
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4767691
• LogD (pH = 7.4): -0.47676978
• Log P: -0.4767691
• Molar Refractivity: 117.5001 cm^3
• Polarizability: 45.967644 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - C363340

Reagent used in the preparation of bioaffinity labels.