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

• ChemBase ID: 809194
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC
• InChI: InChI=1S/C25H23NO6/c1-30-15-11-12-22(31-2)20(13-15)23(24(27)28)26-25(29)32-14-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-13,21,23H,14H2,1-2H3,(H,26,29)(H,27,28)/t23-/m0/s1
• InChIKey: MKONSBFKXRMQMY-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,5-dimethoxyphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: (S)-(2,5-dimethoxyphenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: (S)-(2,5-DIMETHOXY-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4302387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0390089
• LogD (pH = 7.4): 0.70256776
• Log P: 4.0976396
• Molar Refractivity: 117.3675 cm^3
• Polarizability: 46.77708 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%