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

• ChemBase ID: 133286
• Molecular Formular: C24H50N8O5
• Molecular Mass: 530.7044
• Monoisotopic Mass: 530.39041674
• SMILES: C(CCN)CC(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(CCCCN)N
• InChI: InChI=1S/C24H50N8O5/c25-13-5-1-9-17(29)21(33)30-18(10-2-6-14-26)22(34)31-19(11-3-7-15-27)23(35)32-20(24(36)37)12-4-8-16-28/h17-20H,1-16,25-29H2,(H,30,33)(H,31,34)(H,32,35)(H,36,37)
• InChIKey: RRBGTUQJDFBWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 997-20-6
• MDL Number: MFCD00171343
• PubChem SID: 162227563; 24896514
• PubChem CID: 4198865

CALCULATED PROPERTIES

• Acid pKa: 3.5915086
• H Acceptors: 10
• H Donor: 9
• LogD (pH = 5.5): -16.538578
• LogD (pH = 7.4): -13.244931
• Log P: -5.4029374
• Molar Refractivity: 141.6383 cm^3
• Polarizability: 56.745766 Å^3
• Polar Surface Area: 254.7 Å^2
• Rotatable Bonds: 23
• 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: ≥95% (TLC)
• Compostion: Peptide content, ~60%

DETAILS

Sigma Aldrich - L9026

Amino Acid Sequence
Lys-Lys-Lys-Lys