(2R)-2-(2,3-dimethoxyphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase ID: 809181
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: [C@@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1c(c(ccc1)OC)OC
• Canonical SMILES: COc1c(OC)cccc1[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO6/c1-30-21-13-7-12-19(23(21)31-2)22(24(27)28)26-25(29)32-14-20-17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-13,20,22H,14H2,1-2H3,(H,26,29)(H,27,28)/t22-/m1/s1
• InChIKey: SNRPKNWCSXGORG-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2,3-dimethoxyphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: (R)-(2,3-dimethoxyphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: (R)-(2,3-DIMETHOXY-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4452178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0533652
• LogD (pH = 7.4): 0.7066048
• Log P: 4.0976396
• Molar Refractivity: 117.3675 cm^3
• Polarizability: 46.779533 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%