methyl 3-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]-5-fluoro-4-oxopentanoate

• ChemBase ID: 105630
• Molecular Formular: C22H30FN3O7
• Molecular Mass: 467.4879032
• Monoisotopic Mass: 467.20677854
• SMILES: COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
• Canonical SMILES: COC(=O)CC(C(=O)CF)NC(=O)C(NC(=O)C(C(C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)
• InChIKey: MIFGOLAMNLSLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]-5-fluoro-4-oxopentanoate
• IUPAC Traditional name: methyl 3-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]-5-fluoro-4-oxopentanoate
• Synonyms: ICE-LIKE INHIBITOR

Database IDs

• PubChem SID: 162105899
• PubChem CID: 5737

CALCULATED PROPERTIES

• Acid pKa: 11.600033
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3059078
• LogD (pH = 7.4): 1.3058839
• Log P: 1.3059082
• Molar Refractivity: 114.1334 cm^3
• Polarizability: 44.83733 Å^3
• Polar Surface Area: 139.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02193604

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