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

• ChemBase ID: 809250
• Molecular Formular: C27H21NO4
• Molecular Mass: 423.45994
• Monoisotopic Mass: 423.14705816
• SMILES: [C@@H](C(=O)O)(c1ccc2c(cccc2)c1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@@H](c1ccc2c(c1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H21NO4/c29-26(30)25(19-14-13-17-7-1-2-8-18(17)15-19)28-27(31)32-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-15,24-25H,16H2,(H,28,31)(H,29,30)/t25-/m0/s1
• InChIKey: XWRGISZRUVIDKT-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 246509-57-9

CALCULATED PROPERTIES

• Acid pKa: 3.8398983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7387884
• LogD (pH = 7.4): 2.1588547
• Log P: 5.402459
• Molar Refractivity: 120.8913 cm^3
• Polarizability: 49.30268 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%