(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(2,4,5-trimethoxyphenyl)acetic acid

• ChemBase ID: 809218
• Molecular Formular: C26H25NO7
• Molecular Mass: 463.4792
• Monoisotopic Mass: 463.16310215
• SMILES: [C@@H](C(=O)O)(c1c(cc(c(c1)OC)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: COc1cc(OC)c(cc1[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC
• InChI: InChI=1S/C26H25NO7/c1-31-21-13-23(33-3)22(32-2)12-19(21)24(25(28)29)27-26(30)34-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-13,20,24H,14H2,1-3H3,(H,27,30)(H,28,29)/t24-/m0/s1
• InChIKey: FBMGJUYGOVKXGJ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(2,4,5-trimethoxyphenyl)acetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(2,4,5-trimethoxyphenyl)acetic acid
• Synonyms: (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(2,4,5-TRIMETHOXY-PHENYL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.338002
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7932357
• LogD (pH = 7.4): 0.5221978
• Log P: 3.9399683
• Molar Refractivity: 123.8307 cm^3
• Polarizability: 49.302254 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%