(2R)-4-(4-ethylphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase ID: 809422
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)CC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: CCc1ccc(cc1)CC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27NO4/c1-2-18-11-13-19(14-12-18)15-16-25(26(29)30)28-27(31)32-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,24-25H,2,15-17H2,1H3,(H,28,31)(H,29,30)/t25-/m1/s1
• InChIKey: LESMIZSJJOKOFF-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(4-ethylphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2R)-4-(4-ethylphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (R)-4-(4-ETHYL-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.876255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.475612
• LogD (pH = 7.4): 2.8785052
• Log P: 6.1042023
• Molar Refractivity: 123.4393 cm^3
• Polarizability: 49.05449 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%