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

• ChemBase ID: 812524
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: C(=O)(C[C@@H](c1cc(ccc1)O)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: O=C(N[C@H](c1cccc(c1)O)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO5/c26-16-7-5-6-15(12-16)22(13-23(27)28)25-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1
• InChIKey: LZJDAHKCUYUTCN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 501015-32-3

CALCULATED PROPERTIES

• Acid pKa: 4.0495954
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7322607
• LogD (pH = 7.4): 1.0600615
• Log P: 4.1942406
• Molar Refractivity: 111.0463 cm^3
• Polarizability: 44.189884 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%