2-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-4-methylpentanoic acid

• ChemBase ID: 133470
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)O)CC(C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H30N2O5/c1-5-14(4)17(18(23)21-16(19(24)25)11-13(2)3)22-20(26)27-12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)
• InChIKey: BSRAGXJNZJMFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido)-4-methylpentanoic acid
• Synonyms: Z-Ile-Leu

Database IDs

• CAS Number: 38972-95-1
• MDL Number: MFCD00056158
• PubChem SID: 162227747; 24892443
• PubChem CID: 333330

CALCULATED PROPERTIES

• Acid pKa: 4.001919
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.125915
• LogD (pH = 7.4): 0.47558624
• Log P: 3.6335547
• Molar Refractivity: 100.7449 cm^3
• Polarizability: 39.759304 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C