(3R)-3-(4-tert-butylphenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 810302
• Molecular Formular: C28H29NO4
• Molecular Mass: 443.53416
• Monoisotopic Mass: 443.20965841
• SMILES: C(=O)(C[C@@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1ccc(cc1)C(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@H](c1ccc(cc1)C(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO4/c1-28(2,3)19-14-12-18(13-15-19)25(16-26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m1/s1
• InChIKey: BAWUXFKOBQLNJZ-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(4-tert-butylphenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (3R)-3-(4-tert-butylphenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (R)-3-(4-TERT-BUTYL-PHENYL)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.466554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9723434
• LogD (pH = 7.4): 3.2070346
• Log P: 6.042862
• Molar Refractivity: 127.7313 cm^3
• Polarizability: 50.89487 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%