methyl 3-[(2S)-2,6-bis[(2S)-2,6-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})hexanamido]hexanamido]propanoate

• ChemBase ID: 156655
• Molecular Formular: C82H85N7O13
• Molecular Mass: 1376.5914
• Monoisotopic Mass: 1375.62053582
• SMILES: COC(=O)CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2c2c1cccc2)NC(=O)OCC1c2ccccc2c2c1cccc2)NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2c2c1cccc2)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: COC(=O)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCCNC(=O)OCC1c2ccccc2c2c1cccc2)CCCCNC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C82H85N7O13/c1-98-75(90)43-47-84-76(91)72(87-78(93)74(89-82(97)102-51-71-66-38-16-8-30-58(66)59-31-9-17-39-67(59)71)42-20-23-46-86-80(95)100-49-69-62-34-12-4-26-54(62)55-27-5-13-35-63(55)69)40-18-21-44-83-77(92)73(88-81(96)101-50-70-64-36-14-6-28-56(64)57-29-7-15-37-65(57)70)41-19-22-45-85-79(94)99-48-68-60-32-10-2-24-52(60)53-25-3-11-33-61(53)68/h2-17,24-39,68-74H,18-23,40-51H2,1H3,(H,83,92)(H,84,91)(H,85,94)(H,86,95)(H,87,93)(H,88,96)(H,89,97)/t72-,73-,74-/m0/s1
• InChIKey: JPVVTTVKGWXHNW-GSWCZOIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2S)-2,6-bis[(2S)-2,6-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})hexanamido]hexanamido]propanoate
• IUPAC Traditional name: methyl 3-[(2S)-2,6-bis[(2S)-2,6-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})hexanamido]hexanamido]propanoate
• Synonyms: Fmoc-Lys(Fmoc)-Lys[Fmoc-Lys(Fmoc)]-β-Ala-O-Wang resin; Fmoc-Lys(Fmoc)-Lys[Fmoc-Lys(Fmoc)]-β-Ala-O-王氏树脂

Database IDs

• MDL Number: MFCD01862900
• PubChem SID: 162250792
• PubChem CID: 71312346

CALCULATED PROPERTIES

• Acid pKa: 12.210167
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): 11.726286
• LogD (pH = 7.4): 11.72628
• Log P: 11.726286
• Molar Refractivity: 385.6199 cm^3
• Polarizability: 154.57681 Å^3
• Polar Surface Area: 266.92 Å^2
• Rotatable Bonds: 37
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Particle Size: 100-200 mesh
• Extent of Labeling: ~1.0 mmol/g total N loading
• Matrix: crosslinked with 1% DVB

DETAILS

Sigma Aldrich - 09850

Other Notes
Resin-bound tetra-branched core for synthesizing Multiple Antigenic peptides, MAP1,2