(2R)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 810046
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: C(=O)([C@H](Cc1cc2c(OCO2)cc1)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23NO6/c28-25(29)17(11-16-9-10-23-24(12-16)33-15-32-23)13-27-26(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12,17,22H,11,13-15H2,(H,27,30)(H,28,29)/t17-/m1/s1
• InChIKey: UVUURUKTDNDFJS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2R)-2-(2H-1,3-benzodioxol-5-ylmethyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (R)-3-BENZO[1,3]DIOXOL-5-YL-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8444517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7988822
• LogD (pH = 7.4): 1.2167549
• Log P: 4.458158
• Molar Refractivity: 119.82 cm^3
• Polarizability: 47.893578 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%