(2S)-2,6-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})hexanoic acid

• ChemBase ID: 152376
• Molecular Formular: C36H34N2O6
• Molecular Mass: 590.66496
• Monoisotopic Mass: 590.24168682
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C36H34N2O6/c39-34(40)33(38-36(42)44-22-32-29-17-7-3-13-25(29)26-14-4-8-18-30(26)32)19-9-10-20-37-35(41)43-21-31-27-15-5-1-11-23(27)24-12-2-6-16-28(24)31/h1-8,11-18,31-33H,9-10,19-22H2,(H,37,41)(H,38,42)(H,39,40)/t33-/m0/s1
• InChIKey: BMJRTKDVFXYEFS-XIFFEERXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})hexanoic acid
• IUPAC Traditional name: (2S)-2,6-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})hexanoic acid
• Synonyms: Nα,Nε-di-Fmoc-L-lysine; Fmoc-Lys(Fmoc)-OH; Nα,Nε-双芴甲氧羰基-L-赖氨酸

Database IDs

• CAS Number: 78081-87-5
• MDL Number: MFCD00080275
• Beilstein Number: 6034060
• PubChem SID: 162246521; 24870880
• PubChem CID: 13783708

CALCULATED PROPERTIES

• Acid pKa: 3.64854
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.6889343
• LogD (pH = 7.4): 3.2119663
• Log P: 6.5374446
• Molar Refractivity: 165.9691 cm^3
• Polarizability: 66.76755 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 13
• 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

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C36H34N2O6

DETAILS

Sigma Aldrich - 47317

Packaging
5 g in poly bottle