2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-methoxyphenyl)-2-methylpropanoic acid

• ChemBase ID: 39092
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1c(cc(cc1)CC(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
• Canonical SMILES: COc1cccc(c1)CC(C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C26H25NO5/c1-26(24(28)29,15-17-8-7-9-18(14-17)31-2)27-25(30)32-16-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-14,23H,15-16H2,1-2H3,(H,27,30)(H,28,29)
• InChIKey: BAQRRKLRSXHSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-methoxyphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-methoxyphenyl)-2-methylpropanoic acid
• Synonyms: Fmoc-alpha-methyl-3-methoxy-DL-phenylalanine

Database IDs

• MDL Number: MFCD02682277
• PubChem SID: 161002399
• PubChem CID: 46737406

CALCULATED PROPERTIES

• Acid pKa: 3.6990194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1769838
• LogD (pH = 7.4): 1.6708697
• Log P: 4.976738
• Molar Refractivity: 120.3726 cm^3
• Polarizability: 47.95035 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false