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

• ChemBase ID: 133515
• Molecular Formular: C18H38N6O4
• Molecular Mass: 402.53212
• Monoisotopic Mass: 402.29545373
• SMILES: C(CCN)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)O)CCCCN)NC(=O)C(CCCCN)N
• InChI: InChI=1S/C18H38N6O4/c19-10-4-1-7-13(22)16(25)23-14(8-2-5-11-20)17(26)24-15(18(27)28)9-3-6-12-21/h13-15H,1-12,19-22H2,(H,23,25)(H,24,26)(H,27,28)
• InChIKey: WBSCNDJQPKSPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13184-14-0
• MDL Number: MFCD00038220
• PubChem SID: 162227792; 24896509
• PubChem CID: 4407096

CALCULATED PROPERTIES

• Acid pKa: 3.6548371
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -12.846863
• LogD (pH = 7.4): -10.0222025
• Log P: -4.7813444
• Molar Refractivity: 107.0287 cm^3
• Polarizability: 42.951797 Å^3
• Polar Surface Area: 199.58 Å^2
• Rotatable Bonds: 17
• 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: ≥97% (TLC)
• Compostion: Peptide content, ~60%

DETAILS

Sigma Aldrich - L8901

Amino Acid Sequence
Lys-Lys-Lys