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

• ChemBase ID: 809284
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: C(=O)([C@@H](Cc1c(cccc1)O)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccccc1O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO5/c26-22-12-6-1-7-15(22)13-21(23(27)28)25-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20-21,26H,13-14H2,(H,25,29)(H,27,28)/t21-/m1/s1
• InChIKey: PQUQPFKXORWNNZ-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1217754-89-6

CALCULATED PROPERTIES

• Acid pKa: 3.6547601
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.555515
• LogD (pH = 7.4): 1.0702226
• Log P: 4.398078
• Molar Refractivity: 111.177 cm^3
• Polarizability: 44.192497 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%