3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-phenylpropanoic acid

• ChemBase ID: 139108
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1ccc(cc1)C(CNC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H21NO4/c26-23(27)21(16-8-2-1-3-9-16)14-25-24(28)29-15-22-19-12-6-4-10-17(19)18-11-5-7-13-20(18)22/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)
• InChIKey: ZPTZPWOHBIHMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-phenylpropanoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-phenylpropanoic acid
• Synonyms: Fmoc-β2-DL-Homophe-OH; (±)-Fmoc-2-phenyl-β-alanine; (±)-3-(Fmoc-amino)-2-phenylpropionic acid; (±)-Fmoc-2-苯基-β-丙氨酸; (±)-3-(Fmoc-氨基)-2-苯丙酸

Database IDs

• CAS Number: 683217-60-9
• MDL Number: MFCD03003582
• PubChem SID: 162233358; 24866915
• PubChem CID: 2756170

CALCULATED PROPERTIES

• Acid pKa: 4.1726713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0457728
• LogD (pH = 7.4): 1.3384918
• Log P: 4.390356
• Molar Refractivity: 109.4521 cm^3
• Polarizability: 43.598263 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C24H21NO4