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

• ChemBase ID: 51217
• Molecular Formular: C30H25NO4
• Molecular Mass: 463.5238
• Monoisotopic Mass: 463.17835829
• SMILES: C(NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(C(c1ccccc1)c1ccccc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H25NO4/c32-29(33)28(27(20-11-3-1-4-12-20)21-13-5-2-6-14-21)31-30(34)35-19-26-24-17-9-7-15-22(24)23-16-8-10-18-25(23)26/h1-18,26-28H,19H2,(H,31,34)(H,32,33)
• InChIKey: PENQOTJCVODUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-diphenylpropanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-diphenylpropanoic acid
• Synonyms: FMOC-DL-3,3-diphenylalanine

Database IDs

• CAS Number: 839719-72-1
• MDL Number: MFCD02093614
• PubChem SID: 162055980
• PubChem CID: 3629137

CALCULATED PROPERTIES

• Acid pKa: 3.8992152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5939684
• LogD (pH = 7.4): 2.9864237
• Log P: 6.2004204
• Molar Refractivity: 133.7627 cm^3
• Polarizability: 53.21778 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%