(2S)-4-(2H-1,3-benzodioxol-5-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase ID: 809699
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: C(=O)([C@H](CCc1cc2c(OCO2)cc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1ccc2c(c1)OCO2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO6/c28-25(29)22(11-9-16-10-12-23-24(13-16)33-15-32-23)27-26(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,10,12-13,21-22H,9,11,14-15H2,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: MIXVXHAMSWMSET-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2H-1,3-benzodioxol-5-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-4-(2H-1,3-benzodioxol-5-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-4-BENZO[1,3]DIOXOL-5-YL-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4974313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7753017
• LogD (pH = 7.4): 1.3932946
• Log P: 4.7694454
• Molar Refractivity: 119.564 cm^3
• Polarizability: 47.893684 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%