(3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-methoxyphenyl)propanoic acid

• ChemBase ID: 812549
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: C(=O)(C[C@H](c1c(cccc1)OC)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: COc1ccccc1[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C25H23NO5/c1-30-23-13-7-6-12-20(23)22(14-24(27)28)26-25(29)31-15-21-18-10-4-2-8-16(18)17-9-3-5-11-19(17)21/h2-13,21-22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m1/s1
• InChIKey: JMHQFXYSVGDAGJ-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 511272-31-4

CALCULATED PROPERTIES

• Acid pKa: 4.105229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9313807
• LogD (pH = 7.4): 1.2444894
• Log P: 4.3401346
• Molar Refractivity: 115.5286 cm^3
• Polarizability: 46.105076 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%