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

• ChemBase ID: 809807
• Molecular Formular: C29H31NO4
• Molecular Mass: 457.56074
• Monoisotopic Mass: 457.22530848
• SMILES: C(=O)([C@H](Cc1ccc(cc1)C(C)(C)C)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C29H31NO4/c1-29(2,3)21-14-12-19(13-15-21)16-20(27(31)32)17-30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,20,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t20-/m1/s1
• InChIKey: YJKSTRQYRGWPHK-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.4795074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3212624
• LogD (pH = 7.4): 3.554503
• Log P: 6.3799806
• Molar Refractivity: 132.719 cm^3
• Polarizability: 52.74262 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%