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

• ChemBase ID: 163227
• Molecular Formular: C31H49N3O12
• Molecular Mass: 655.73366
• Monoisotopic Mass: 655.33162402
• SMILES: N(CCOCCOCCOCCOc1cccc(c1)C(=O)OC)C(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cccc(c1)OCCOCCOCCOCCNC(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H49N3O12/c1-30(2,3)45-24(35)11-12-32-26(36)25(34-29(39)46-31(4,5)6)27(37)33-13-14-41-15-16-42-17-18-43-19-20-44-23-10-8-9-22(21-23)28(38)40-7/h8-10,21,25H,11-20H2,1-7H3,(H,32,36)(H,33,37)(H,34,39)
• InChIKey: XILRGXFMEQJWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(2-{2-[2-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)ethoxy]ethoxy}ethoxy)ethoxy]benzoate
• IUPAC Traditional name: methyl 3-[2-(2-{2-[2-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-[(tert-butoxycarbonyl)amino]acetamido)ethoxy]ethoxy}ethoxy)ethoxy]benzoate
• Synonyms: 6-[[(1,1-Dimethylethoxy)carbonyl]amino]-19-[3-(methoxycarbonyl)phenoxy]-5,7-dioxo-11,14,17-trioxa-4,8-diazanonadecanoic Acid 1,1-Dimethylethyl Ester; tert-Butyl 14-(N-Boc-amino)-1-[3-(methoxycarbonyl)phenoxy]-13,15-dioxo-3,6,9-trioxa- 12,16-diazanonadecan-19-oate

Database IDs

• CAS Number: 1076199-61-5
• PubChem SID: 162257362
• PubChem CID: 45038503

CALCULATED PROPERTIES

• Acid pKa: 12.963819
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.5938566
• LogD (pH = 7.4): 1.5938555
• Log P: 1.5938566
• Molar Refractivity: 165.361 cm^3
• Polarizability: 65.15 Å^3
• Polar Surface Area: 186.05 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Ethanol
• Apperance: Yellow Oil