2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid

• ChemBase ID: 812197
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: C(C(=O)O)(C1CCc2c(cccc2)C1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC(C1CCc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H25NO4/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/h1-12,19,24-25H,13-16H2,(H,28,31)(H,29,30)
• InChIKey: PWECLSDRZMEHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• Synonyms: [(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(1,2,3,4-TETRAHYDRO-NAPHTHALEN-2-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.910378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9651866
• LogD (pH = 7.4): 2.3526819
• Log P: 5.5608807
• Molar Refractivity: 121.5077 cm^3
• Polarizability: 48.320004 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%