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

• ChemBase ID: 812198
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: C(C(=O)O)(C1Cc2c(C1)cccc2)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC(C1Cc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO4/c28-25(29)24(18-13-16-7-1-2-8-17(16)14-18)27-26(30)31-15-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,18,23-24H,13-15H2,(H,27,30)(H,28,29)
• InChIKey: PLYYQWWELYJSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.8390043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4517782
• LogD (pH = 7.4): 1.8722768
• Log P: 5.1163116
• Molar Refractivity: 116.9067 cm^3
• Polarizability: 46.55241 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%