methyl 2-(2-amino-4-methylpentanamido)-4-methylpentanoate hydrobromide

• ChemBase ID: 103867
• Molecular Formular: C13H27BrN2O3
• Molecular Mass: 339.26908
• Monoisotopic Mass: 338.12050473
• SMILES: Br.COC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C
• Canonical SMILES: COC(=O)C(NC(=O)C(CC(C)C)N)CC(C)C.Br
• InChI: InChI=1S/C13H26N2O3.BrH/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5;/h8-11H,6-7,14H2,1-5H3,(H,15,16);1H
• InChIKey: QIPBCIHWFATZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-4-methylpentanamido)-4-methylpentanoate hydrobromide
• IUPAC Traditional name: methyl 2-(2-amino-4-methylpentanamido)-4-methylpentanoate hydrobromide
• Synonyms: LEU-LEU METHYL ESTER; Leu-Leu methyl ester hydrobromide

Database IDs

• CAS Number: 16689-14-8
• MDL Number: MFCD00216855
• PubChem SID: 162090990; 24896476
• PubChem CID: 16219590

CALCULATED PROPERTIES

• Acid pKa: 12.722209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1400418
• LogD (pH = 7.4): 0.4728908
• Log P: 1.538884
• Molar Refractivity: 69.911 cm^3
• Polarizability: 28.183666 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• 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)

DETAILS

MP Biomedicals - 02153142

Hydrobromide
Has toxic effects on natural killer cells.

Sigma Aldrich - L7393

Biochem/physiol Actions
Peptide toxic to natural killer T cells.

REFERENCES

• Thiele, D.L. and Lipsky, P.E., Fed. Proc., 44: 590, (1985).