6-amino-2-(6-amino-2-{6-amino-2-[6-amino-2-(2,6-diaminohexanamido)hexanamido]hexanamido}hexanamido)hexanoic acid

• ChemBase ID: 133886
• Molecular Formular: C30H62N10O6
• Molecular Mass: 658.87668
• Monoisotopic Mass: 658.48537975
• SMILES: C(CCN)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)CCCCN)NC(=O)C(NC(=O)C(CCCCN)N)CCCCN
• InChI: InChI=1S/C30H62N10O6/c31-16-6-1-11-21(36)26(41)37-22(12-2-7-17-32)27(42)38-23(13-3-8-18-33)28(43)39-24(14-4-9-19-34)29(44)40-25(30(45)46)15-5-10-20-35/h21-25H,1-20,31-36H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44)(H,45,46)
• InChIKey: IXPHOHNWDLRFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(6-amino-2-{6-amino-2-[6-amino-2-(2,6-diaminohexanamido)hexanamido]hexanamido}hexanamido)hexanoic acid
• IUPAC Traditional name: 6-amino-2-(6-amino-2-{6-amino-2-[6-amino-2-(2,6-diaminohexanamido)hexanamido]hexanamido}hexanamido)hexanoic acid
• Synonyms: Pentalysine; Lys-Lys-Lys-Lys-Lys

Database IDs

• CAS Number: 19431-21-1
• MDL Number: MFCD00083765
• PubChem SID: 24896518; 162228163
• PubChem CID: 4597915

CALCULATED PROPERTIES

• Acid pKa: 3.5915086
• H Acceptors: 12
• H Donor: 11
• LogD (pH = 5.5): -20.230986
• LogD (pH = 7.4): -16.488892
• Log P: -6.038073
• Molar Refractivity: 176.2479 cm^3
• Polarizability: 70.53982 Å^3
• Polar Surface Area: 309.82 Å^2
• Rotatable Bonds: 29
• 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: -20°C

Product Information

• Purity: ≥55% peptide basis
• Compostion: Peptide content, ~60%

DETAILS

Sigma Aldrich - L9151

Amino Acid Sequence
Lys-Lys-Lys-Lys