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

• ChemBase ID: 809436
• Molecular Formular: C29H31NO4
• Molecular Mass: 457.56074
• Monoisotopic Mass: 457.22530848
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)C(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1ccc(cc1)C(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H31NO4/c1-29(2,3)20-15-12-19(13-16-20)14-17-26(27(31)32)30-28(33)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-13,15-16,25-26H,14,17-18H2,1-3H3,(H,30,33)(H,31,32)/t26-/m1/s1
• InChIKey: VXRQHEZWBBWNMD-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.7269921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.91854
• LogD (pH = 7.4): 3.3968718
• Log P: 6.6912684
• Molar Refractivity: 132.463 cm^3
• Polarizability: 52.742725 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%