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

• ChemBase ID: 809286
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: C(=O)([C@@H](Cc1c(cccc1)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1ccccc1C[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO5/c1-30-23-13-7-2-8-16(23)14-22(24(27)28)26-25(29)31-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-13,21-22H,14-15H2,1H3,(H,26,29)(H,27,28)/t22-/m1/s1
• InChIKey: CBCSNZJHURMDMO-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 170642-30-5

CALCULATED PROPERTIES

• Acid pKa: 3.6990902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7442863
• LogD (pH = 7.4): 1.2381324
• Log P: 4.543972
• Molar Refractivity: 115.6593 cm^3
• Polarizability: 46.107464 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%