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

• ChemBase ID: 809206
• Molecular Formular: C24H19NO6
• Molecular Mass: 417.41076
• Monoisotopic Mass: 417.12123733
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N[C@@H](c1ccc2c(c1)OCO2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19NO6/c26-23(27)22(14-9-10-20-21(11-14)31-13-30-20)25-24(28)29-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,25,28)(H,26,27)/t22-/m0/s1
• InChIKey: RRMFGUXVVCDQAE-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.2922833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.84604
• LogD (pH = 7.4): 0.6084916
• Log P: 4.036216
• Molar Refractivity: 110.208 cm^3
• Polarizability: 44.209095 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%