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

• ChemBase ID: 160534
• Molecular Formular: C18H37N3O6
• Molecular Mass: 391.50288
• Monoisotopic Mass: 391.26823592
• SMILES: N(CC(=O)NCCCOCCOCCOCCCN)(C)C(=O)OC(C)(C)C
• Canonical SMILES: NCCCOCCOCCOCCCNC(=O)CN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C18H37N3O6/c1-18(2,3)27-17(23)21(4)15-16(22)20-8-6-10-25-12-14-26-13-11-24-9-5-7-19/h5-15,19H2,1-4H3,(H,20,22)
• InChIKey: NIIIDBLEQAMQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162254669
• PubChem CID: 71313370

CALCULATED PROPERTIES

• Acid pKa: 15.475668
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8554194
• LogD (pH = 7.4): -3.393355
• Log P: -0.83295953
• Molar Refractivity: 103.3031 cm^3
• Polarizability: 40.66834 Å^3
• Polar Surface Area: 112.35 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - A631990

Reagent used in the preparation of bioaffinity labels.