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

• ChemBase ID: 132599
• Molecular Formular: C11H21N3O5
• Molecular Mass: 275.30154
• Monoisotopic Mass: 275.14812079
• SMILES: C(CCNC(=O)CCC(C(=O)O)N)CC(C(=O)O)N
• Canonical SMILES: O=C(CCC(C(=O)O)N)NCCCCC(C(=O)O)N
• InChI: InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)
• InChIKey: JPKNLFVGUZRHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-amino-4-carboxybutanamido)hexanoic acid
• IUPAC Traditional name: 2-amino-6-(4-amino-4-carboxybutanamido)hexanoic acid
• Synonyms: γ-Glu-ε-Lys

Database IDs

• CAS Number: 17105-15-6
• MDL Number: MFCD00055787
• PubChem SID: 24895198; 162226876
• PubChem CID: 4093968

CALCULATED PROPERTIES

• Acid pKa: 1.9427118
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -6.124925
• LogD (pH = 7.4): -6.132485
• Log P: -6.1248727
• 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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C