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

• ChemBase ID: 812523
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: C(=O)(C[C@@H](c1c(cccc1)O)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO5/c26-22-12-6-5-11-19(22)21(13-23(27)28)25-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20-21,26H,13-14H2,(H,25,29)(H,27,28)/t21-/m0/s1
• InChIKey: JYMPQFLSLFTILZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 501015-31-2

CALCULATED PROPERTIES

• Acid pKa: 4.051389
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7339473
• LogD (pH = 7.4): 1.0586231
• Log P: 4.1942406
• Molar Refractivity: 111.0463 cm^3
• Polarizability: 44.190117 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%