(2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(4-hydroxyphenyl)methyl]propanoic acid

• ChemBase ID: 809887
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)O)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H23NO5/c27-18-11-9-16(10-12-18)13-17(24(28)29)14-26-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23,27H,13-15H2,(H,26,30)(H,28,29)/t17-/m0/s1
• InChIKey: INCZOUWTXMTVRI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(4-hydroxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-[(4-hydroxyphenyl)methyl]propanoic acid
• Synonyms: (S)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-(4-HYDROXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0851088
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1033566
• LogD (pH = 7.4): 1.4197482
• Log P: 4.531359
• Molar Refractivity: 116.034 cm^3
• Polarizability: 46.03514 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%