6-amino-2-(2-amino-4-carboxybutanamido)hexanoic acid

• ChemBase ID: 104785
• Molecular Formular: C11H21N3O5
• Molecular Mass: 275.30154
• Monoisotopic Mass: 275.14812079
• SMILES: NCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)O)NC(=O)C(CCC(=O)O)N
• InChI: InChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)
• InChIKey: BBBXWRGITSUJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2-amino-4-carboxybutanamido)hexanoic acid
• IUPAC Traditional name: 6-amino-2-(2-amino-4-carboxybutanamido)hexanoic acid
• Synonyms: Glu-Lys; GLUTAMIC ACID-LYSINE; GLU-LYS

Database IDs

• CAS Number: 5891-53-2
• PubChem SID: 162091805
• PubChem CID: 14284556

CALCULATED PROPERTIES

• Acid pKa: 3.3275425
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -6.135156
• LogD (pH = 7.4): -6.1579857
• Log P: -6.127637
• Molar Refractivity: 65.8973 cm^3
• Polarizability: 26.423996 Å^3
• Polar Surface Area: 155.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3