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

• ChemBase ID: 812260
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: C(=O)(C[C@H](c1occc1)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: O=C(N[C@@H](c1ccco1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H19NO5/c24-21(25)12-19(20-10-5-11-27-20)23-22(26)28-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19H,12-13H2,(H,23,26)(H,24,25)/t19-/m1/s1
• InChIKey: WNBKREXSNCMGTJ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1217662-55-9

CALCULATED PROPERTIES

• Acid pKa: 4.3572054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3868506
• LogD (pH = 7.4): 0.6374344
• Log P: 3.5580523
• Molar Refractivity: 101.4563 cm^3
• Polarizability: 40.450634 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%