methyl (2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-iodopropanoate

• ChemBase ID: 814154
• Molecular Formular: C19H18INO4
• Molecular Mass: 451.25499
• Monoisotopic Mass: 451.02805606
• SMILES: C(=O)([C@H](CI)NC(=O)OCC1c2ccccc2c2ccccc12)OC
• Canonical SMILES: IC[C@@H](C(=O)OC)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H18INO4/c1-24-18(22)17(10-20)21-19(23)25-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,21,23)/t17-/m0/s1
• InChIKey: CWUVRMHOLORRBM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-iodopropanoate
• IUPAC Traditional name: methyl (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-iodopropanoate
• Synonyms: (R)-methyl 2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-3-iodopropanoate

Database IDs

• CAS Number: 156017-42-4

CALCULATED PROPERTIES

• Acid pKa: 12.418192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9587586
• LogD (pH = 7.4): 3.9587548
• Log P: 3.9587586
• Molar Refractivity: 102.3271 cm^3
• Polarizability: 40.97749 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%