(4E)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpent-4-enoic acid

• ChemBase ID: 51221
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)C/C=C/c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)C/C=C/c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-15,23-24H,16-17H2,(H,27,30)(H,28,29)/b11-8+
• InChIKey: ZFMHHKMOLFNMMV-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpent-4-enoic acid
• IUPAC Traditional name: (4E)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpent-4-enoic acid
• Synonyms: FMOC-DL-styrylalanine

Database IDs

• CAS Number: 159610-82-9
• MDL Number: MFCD02094011
• PubChem SID: 162055984
• PubChem CID: 6089170

CALCULATED PROPERTIES

• Acid pKa: 3.8953118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7013447
• LogD (pH = 7.4): 2.095552
• Log P: 5.311559
• Molar Refractivity: 119.5147 cm^3
• Polarizability: 47.127583 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%