(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(naphthalen-1-yl)acetic acid

• ChemBase ID: 809244
• Molecular Formular: C27H21NO4
• Molecular Mass: 423.45994
• Monoisotopic Mass: 423.14705816
• SMILES: [C@H](C(=O)O)(c1c2ccccc2ccc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@H](c1cccc2c1cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H21NO4/c29-26(30)25(23-15-7-9-17-8-1-2-10-18(17)23)28-27(31)32-16-24-21-13-5-3-11-19(21)20-12-4-6-14-22(20)24/h1-15,24-25H,16H2,(H,28,31)(H,29,30)/t25-/m1/s1
• InChIKey: SCQIIBIYCFZYJE-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(naphthalen-1-yl)acetic acid
• IUPAC Traditional name: (R)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(naphthalen-1-yl)acetic acid
• Synonyms: (R)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-NAPHTHALEN-1-YL-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8466136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7452703
• LogD (pH = 7.4): 2.162105
• Log P: 5.402459
• Molar Refractivity: 120.8913 cm^3
• Polarizability: 49.303802 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%