(2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-{[4-(propan-2-yl)phenyl]methyl}propanoic acid

• ChemBase ID: 809799
• Molecular Formular: C28H29NO4
• Molecular Mass: 443.53416
• Monoisotopic Mass: 443.20965841
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)C(C)C)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H29NO4/c1-18(2)20-13-11-19(12-14-20)15-21(27(30)31)16-29-28(32)33-17-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26/h3-14,18,21,26H,15-17H2,1-2H3,(H,29,32)(H,30,31)/t21-/m0/s1
• InChIKey: OEGNAMSAIYVZAI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-{[4-(propan-2-yl)phenyl]methyl}propanoic acid
• IUPAC Traditional name: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-[(4-isopropylphenyl)methyl]propanoic acid
• Synonyms: (S)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-(4-ISOPROPYL-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.446941
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.991494
• LogD (pH = 7.4): 3.228554
• Log P: 6.0799336
• Molar Refractivity: 128.2439 cm^3
• Polarizability: 50.898426 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%