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

• ChemBase ID: 812528
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: C(=O)(C[C@@H](c1c(c(ccc1)OC)OC)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C26H25NO6/c1-31-23-13-7-12-20(25(23)32-2)22(14-24(28)29)27-26(30)33-15-21-18-10-5-3-8-16(18)17-9-4-6-11-19(17)21/h3-13,21-22H,14-15H2,1-2H3,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: CNAYAYQWGPUKMH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 501015-36-7

CALCULATED PROPERTIES

• Acid pKa: 3.978404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6522367
• LogD (pH = 7.4): 1.0111375
• Log P: 4.182463
• Molar Refractivity: 121.9918 cm^3
• Polarizability: 48.622017 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%