methyl 3-(2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)ethoxy]ethoxy}ethoxy)benzoate

• ChemBase ID: 162533
• Molecular Formular: C21H33NO8
• Molecular Mass: 427.48862
• Monoisotopic Mass: 427.22061702
• SMILES: c1cc(cc(c1)OCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)OCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H33NO8/c1-21(2,3)30-20(24)22-8-9-26-10-11-27-12-13-28-14-15-29-18-7-5-6-17(16-18)19(23)25-4/h5-7,16H,8-15H2,1-4H3,(H,22,24)
• InChIKey: ZCKVHJVCFZYPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)ethoxy]ethoxy}ethoxy)benzoate
• IUPAC Traditional name: methyl 3-{2-[2-(2-{2-[(tert-butoxycarbonyl)amino]ethoxy}ethoxy)ethoxy]ethoxy}benzoate
• Synonyms: 13-[3-(Methoxycarbonyl)phenoxy]-5,8,11-trioxa-2-azatridecanoic Acid 1,1-Dimethylethyl Ester; 3-(11-Boc-amino-3,6,9-trioxaundecanoxy)benzoic Acid Methyl Ester

Database IDs

• CAS Number: 1076199-20-6
• PubChem SID: 162256668
• PubChem CID: 29974536

CALCULATED PROPERTIES

• Acid pKa: 14.56577
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3732386
• LogD (pH = 7.4): 2.3732386
• Log P: 2.3732386
• Molar Refractivity: 110.4998 cm^3
• Polarizability: 43.432877 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Dimethylformamide; Ethanol,
• Apperance: Thick Oil