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

• ChemBase ID: 39434
• Molecular Formular: C25H21F2NO4
• Molecular Mass: 437.4353464
• Monoisotopic Mass: 437.1438646
• SMILES: c1(c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F)F
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(c(c1)F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21F2NO4/c26-22-10-9-15(12-23(22)27)11-16(13-24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,16,21H,11,13-14H2,(H,28,31)(H,29,30)/t16-/m0/s1
• InChIKey: JMBTVCKRMLBMJH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(3,4-difluorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-(3,4-difluorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(3,4-difluorophenyl)-butyric acid; (S)-3-(Fmoc-amino)-4-(3,4-difluorophenyl)butyric acid; Fmoc-3,4-difluoro-L-β-homophenylalanine; (S)-Fmoc-3,4-difluoro-β-Homophe-OH; Fmoc-(S)-3-氨基-4-(3,4-二氟苯基)丁酸; Fmoc-3,4-二氟-L-β-高苯丙氨酸; (S)-Fmoc-3,4-二氟-β-高苯丙氨酸

Database IDs

• CAS Number: 270063-55-3
• MDL Number: MFCD01861051
• PubChem SID: 161002741; 24889115
• PubChem CID: 2761644

CALCULATED PROPERTIES

• Acid pKa: 4.1242867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6812854
• LogD (pH = 7.4): 1.9883555
• Log P: 5.071871
• Molar Refractivity: 114.2532 cm^3
• Polarizability: 44.755657 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

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%
• Empirical Formula (Hill Notation): C25H21F2NO4

DETAILS

Sigma Aldrich - 88574

Packaging
500 mg in poly tube