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

• ChemBase ID: 39448
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1(ccccc1)[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO4/c26-23(27)14-22(16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1
• InChIKey: PTSLRPMRTOVHAB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid
• Synonyms: Fmoc-D-beta-phenylalanine; (S)-N-Fmoc-3-Amino-3-phenylpropanoic acid; (S)-3-(Fmoc-amino)-3-phenylpropionic acid; Fmoc-D-β-phenylalanine; Fmoc-β-D-Phe-OH; (S)-3-(Fmoc-氨基)-3-苯基丙酸; Fmoc-D-β-苯丙氨酸

Database IDs

• CAS Number: 209252-15-3
• MDL Number: MFCD01311759
• Beilstein Number: 7982023
• PubChem SID: 161002755; 24845019
• PubChem CID: 7006554

CALCULATED PROPERTIES

• Acid pKa: 4.2740755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2489588
• LogD (pH = 7.4): 1.516091
• Log P: 4.4978056
• Molar Refractivity: 109.0654 cm^3
• Polarizability: 43.59756 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C24H21NO4