(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(4-iodophenyl)butanoic acid

• ChemBase ID: 39411
• Molecular Formular: C25H22INO4
• Molecular Mass: 527.35095
• Monoisotopic Mass: 527.05935619
• SMILES: c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I
• Canonical SMILES: OC(=O)C[C@@H](Cc1ccc(cc1)I)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H22INO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m1/s1
• InChIKey: HTZYQICRFPOZOG-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(4-iodophenyl)butanoic acid
• IUPAC Traditional name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(4-iodophenyl)butanoic acid
• Synonyms: Fmoc-(R)-3-amino-4-(4-iodophenyl)-butyric acid

Database IDs

• CAS Number: 269396-73-8
• MDL Number: MFCD01860964
• PubChem SID: 161002718
• PubChem CID: 7009806

CALCULATED PROPERTIES

• Acid pKa: 3.63315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8520432
• LogD (pH = 7.4): 2.3842294
• Log P: 5.7154117
• Molar Refractivity: 127.1829 cm^3
• Polarizability: 50.402824 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