(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2,4,5-trimethoxyphenyl)propanoic acid

• ChemBase ID: 809395
• Molecular Formular: C27H27NO7
• Molecular Mass: 477.50578
• Monoisotopic Mass: 477.17875221
• SMILES: C(=O)([C@H](Cc1c(cc(c(c1)OC)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1cc(OC)c(cc1C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC
• InChI: InChI=1S/C27H27NO7/c1-32-23-14-25(34-3)24(33-2)13-16(23)12-22(26(29)30)28-27(31)35-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,13-14,21-22H,12,15H2,1-3H3,(H,28,31)(H,29,30)/t22-/m0/s1
• InChIKey: MYPHEVQQHXRZIK-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2,4,5-trimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2,4,5-trimethoxyphenyl)propanoic acid
• Synonyms: (S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-(2,4,5-TRIMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.474803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2127445
• LogD (pH = 7.4): 0.8458711
• Log P: 4.2286296
• Molar Refractivity: 128.5857 cm^3
• Polarizability: 51.145477 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%