2,6-di{[(benzyloxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 152243
• Molecular Formular: C22H26N2O6
• Molecular Mass: 414.45164
• Monoisotopic Mass: 414.17908656
• SMILES: c1ccc(cc1)COC(=O)NCCCCC(C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCC(C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O6/c25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: BLZXFNUZFTZCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di{[(benzyloxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: 2,6-di{[(benzyloxy)carbonyl]amino}hexanoic acid
• Synonyms: Nα,Nε-Di-Z-DL-lysine; Z-DL-Lys(Z)-OH; Nα,Nε-二-Z-DL-赖氨酸; Nα,Nε-双苄氧羰基-DL-赖氨酸

Database IDs

• CAS Number: 55592-85-3
• MDL Number: MFCD00069644
• Beilstein Number: 2027663
• PubChem SID: 24890355; 162246388
• PubChem CID: 98197

CALCULATED PROPERTIES

• Acid pKa: 3.637827
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7557561
• LogD (pH = 7.4): 0.28514734
• Log P: 3.6146097
• Molar Refractivity: 109.1695 cm^3
• Polarizability: 42.684494 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C22H26N2O6

DETAILS

Sigma Aldrich - 96837

Packaging
5 g in poly bottle