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

• ChemBase ID: 807698
• Molecular Formular: C27H27NO7
• Molecular Mass: 477.50578
• Monoisotopic Mass: 477.17875221
• SMILES: C(=O)(C[C@@H](c1c(cc(c(c1)OC)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1cc(OC)c(cc1[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O)OC
• InChI: InChI=1S/C27H27NO7/c1-32-23-14-25(34-3)24(33-2)12-20(23)22(13-26(29)30)28-27(31)35-15-21-18-10-6-4-8-16(18)17-9-5-7-11-19(17)21/h4-12,14,21-22H,13,15H2,1-3H3,(H,28,31)(H,29,30)/t22-/m0/s1
• InChIKey: NHWWXFUSEIJNDV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.859875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3804004
• LogD (pH = 7.4): 0.7909331
• Log P: 4.024792
• Molar Refractivity: 128.455 cm^3
• Polarizability: 51.14315 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%