2-(4-amino-4-carboxybutanamido)-4-methylpentanoic acid

• ChemBase ID: 131715
• Molecular Formular: C11H20N2O5
• Molecular Mass: 260.2869
• Monoisotopic Mass: 260.13722175
• SMILES: CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CCC(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: MYFMARDICOWMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-4-carboxybutanamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(4-amino-4-carboxybutanamido)-4-methylpentanoic acid
• Synonyms: γ-Glu-Leu

Database IDs

• CAS Number: 2566-39-4
• MDL Number: MFCD00037213
• PubChem SID: 162225992; 24895282
• PubChem CID: 4524287

CALCULATED PROPERTIES

• Acid pKa: 1.7842724
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.9540954
• LogD (pH = 7.4): -5.62119
• Log P: -2.534178
• Molar Refractivity: 62.2587 cm^3
• Polarizability: 24.896324 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C