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

• ChemBase ID: 809365
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: C(=O)([C@H](Cc1c(cc(cc1)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1cc(OC)ccc1C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO6/c1-31-17-12-11-16(24(14-17)32-2)13-23(25(28)29)27-26(30)33-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-12,14,22-23H,13,15H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1
• InChIKey: NSEYNINRRAPYSC-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.575032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4668658
• LogD (pH = 7.4): 1.0347105
• Log P: 4.386301
• Molar Refractivity: 122.1225 cm^3
• Polarizability: 48.622833 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%