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

• ChemBase ID: 133658
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: CC(C)CC(C(=O)O)NC(=O)C(C)NC(=O)OCc1ccccc1
• Canonical SMILES: CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C17H24N2O5/c1-11(2)9-14(16(21)22)19-15(20)12(3)18-17(23)24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: YRQTWFBFEXBEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24959-68-0
• MDL Number: MFCD00038299
• PubChem SID: 162227935; 24892595
• PubChem CID: 4146131

CALCULATED PROPERTIES

• Acid pKa: 3.8287017
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.62701124
• LogD (pH = 7.4): -0.94747555
• Log P: 2.3014908
• Molar Refractivity: 87.1483 cm^3
• Polarizability: 34.25961 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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