benzyl N-{1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl}carbamate

• ChemBase ID: 105633
• Molecular Formular: C21H23FN2O4
• Molecular Mass: 386.4167232
• Monoisotopic Mass: 386.16418545
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
• Canonical SMILES: FCC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: ASXVEBPEZMSPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl}carbamate
• IUPAC Traditional name: benzyl N-{1-[(4-fluoro-3-oxobutan-2-yl)carbamoyl]-2-phenylethyl}carbamate
• Synonyms: ICE-LIKE INHIBITOR; CATHEPSIN B INHIBITOR

Database IDs

• CAS Number: 105637-38-5
• PubChem SID: 162093846
• PubChem CID: 122019

CALCULATED PROPERTIES

• Acid pKa: 12.239405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.107176
• LogD (pH = 7.4): 3.1071706
• Log P: 3.107176
• Molar Refractivity: 101.6549 cm^3
• Polarizability: 39.398052 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: >90%

DETAILS

MP Biomedicals - 02193607

Z-Phe-Ala-CH₂ F
Inhibitor of Interleukin 1 β Converting Enzyme (ICE) for use in apoptosis research.

MP Biomedicals - 02199392

Z-Phe-Ala-CH2F; Z-FA-FMK. White to off-white powder.
Purity: >90% by TLC using EtOAc: Hexane (4:6), Rf=0.4.
Soluble in DMSO. Store desiccated at room temperature.

REFERENCES

• 1. Van Noorden, J.F., et.al., (1988)J.Theumatol, 15 :1525-1535.
• Harth, G., et.al.,(1993)Mol and Biochem Parasitol 58 17-24.