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

• ChemBase ID: 809429
• Molecular Formular: C28H29NO4
• Molecular Mass: 443.53416
• Monoisotopic Mass: 443.20965841
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)C(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1ccc(cc1)C(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO4/c1-18(2)20-14-11-19(12-15-20)13-16-26(27(30)31)29-28(32)33-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-12,14-15,18,25-26H,13,16-17H2,1-2H3,(H,29,32)(H,30,31)/t26-/m1/s1
• InChIKey: GIKZLMIDHAVOEI-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.7990444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6881027
• LogD (pH = 7.4): 3.1284
• Log P: 6.391221
• Molar Refractivity: 127.9879 cm^3
• Polarizability: 50.898537 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%