(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-diphenylbutanoic acid

• ChemBase ID: 139556
• Molecular Formular: C31H27NO4
• Molecular Mass: 477.55038
• Monoisotopic Mass: 477.19400835
• SMILES: c1ccc(cc1)C(c1ccccc1)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: OC(=O)C[C@@H](C(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H27NO4/c33-29(34)19-28(30(21-11-3-1-4-12-21)22-13-5-2-6-14-22)32-31(35)36-20-27-25-17-9-7-15-23(25)24-16-8-10-18-26(24)27/h1-18,27-28,30H,19-20H2,(H,32,35)(H,33,34)/t28-/m0/s1
• InChIKey: GQRZIYGFRVKFSB-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-diphenylbutanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-diphenylbutanoic acid
• Synonyms: (S)-3-(Fmoc-amino)-4,4-diphenylbutyric acid; Fmoc-γ,γ-diphenyl-D-β-homoalanine; (S)-Fmoc-γ,γ-diphenyl-β-Homoala-OH; (S)-3-(Fmoc-氨基)-4,4-二苯基丁酸; Fmoc-γ,γ-二苯基-D-β-高丙氨酸; (S)-Fmoc-γ,γ-联苯-β-高丙氨酸

Database IDs

• CAS Number: 332062-08-5
• MDL Number: MFCD02094566
• PubChem SID: 162233804; 24889284
• PubChem CID: 2761707

CALCULATED PROPERTIES

• Acid pKa: 4.409642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.162551
• LogD (pH = 7.4): 3.4046936
• Log P: 6.285244
• Molar Refractivity: 138.387 cm^3
• Polarizability: 55.06357 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C31H27NO4

DETAILS

Sigma Aldrich - 89846

Packaging
500 mg in poly tube