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

• ChemBase ID: 809882
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: C(=O)([C@H](Cc1cc(ccc1)O)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)Cc1cccc(c1)O
• InChI: InChI=1S/C25H23NO5/c27-18-7-5-6-16(13-18)12-17(24(28)29)14-26-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,13,17,23,27H,12,14-15H2,(H,26,30)(H,28,29)/t17-/m1/s1
• InChIKey: YCBRDGTYHYGRHX-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(3-hydroxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-[(3-hydroxyphenyl)methyl]propanoic acid
• Synonyms: (R)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-(3-HYDROXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0852733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1035097
• LogD (pH = 7.4): 1.4195282
• Log P: 4.531359
• Molar Refractivity: 116.034 cm^3
• Polarizability: 46.035164 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%