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

• ChemBase ID: 162479
• Molecular Formular: C30H47N3O12
• Molecular Mass: 641.70708
• Monoisotopic Mass: 641.31597396
• SMILES: C(C)(C)(C)OC(=O)CCNC(=O)C(C(=O)NCCOCCOCCOCCOc1cc(ccc1)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C30H47N3O12/c1-29(2,3)44-23(34)10-11-31-25(35)24(33-28(39)45-30(4,5)6)26(36)32-12-13-40-14-15-41-16-17-42-18-19-43-22-9-7-8-21(20-22)27(37)38/h7-9,20,24H,10-19H2,1-6H3,(H,31,35)(H,32,36)(H,33,39)(H,37,38)
• InChIKey: GXQWMSFJRGMWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-{2-[2-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)ethoxy]ethoxy}ethoxy)ethoxy]benzoic acid
• IUPAC Traditional name: 3-[2-(2-{2-[2-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-[(tert-butoxycarbonyl)amino]acetamido)ethoxy]ethoxy}ethoxy)ethoxy]benzoic acid
• Synonyms: 19-(3-Carboxyphenoxy)-6-[[(1,1-dimethylethoxy)carbonyl]amino]-5,7-dioxo-11,14,17-trioxa-4,8-diazanonadecanoic Acid 1-(1,1-Dimethylethyl) Ester; 3-[14-(N-Boc-amino)-21,21-dimethyl-13,15,19-trioxo-3,6,9,20-tetraoxa-12,16-diazadocosyloxy]benzoic Acid

Database IDs

• CAS Number: 1076199-17-1
• PubChem SID: 162256614
• PubChem CID: 45038386

CALCULATED PROPERTIES

• Acid pKa: 3.8379965
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -0.41754398
• LogD (pH = 7.4): -1.9965585
• Log P: 1.2479625
• Molar Refractivity: 160.5919 cm^3
• Polarizability: 63.08382 Å^3
• Polar Surface Area: 197.05 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimetyhyl Sulfoxide; Ethanol; Ethyl Acetate
• Apperance: Clear Oil