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

• ChemBase ID: 131160
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C23H28N2O6/c1-15(2)12-19(25-23(30)31-14-17-6-4-3-5-7-17)21(27)24-20(22(28)29)13-16-8-10-18(26)11-9-16/h3-11,15,19-20,26H,12-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)
• InChIKey: LYFZBGIZNYYJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40908-35-8
• PubChem SID: 162225438
• PubChem CID: 333336

CALCULATED PROPERTIES

• Acid pKa: 3.7137358
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8686734
• LogD (pH = 7.4): 0.3509845
• Log P: 3.6542518
• Molar Refractivity: 113.7482 cm^3
• Polarizability: 44.436443 Å^3
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3