(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-methylphenyl)butanoic acid

• ChemBase ID: 39429
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: c1cccc(c1C)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C[C@H](Cc1ccccc1C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO4/c1-17-8-2-3-9-18(17)14-19(15-25(28)29)27-26(30)31-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m0/s1
• InChIKey: YOSGJRFPFRIFNX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-methylphenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(2-methylphenyl)butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(2-methylphenyl)-butyric acid; (S)-3-(Fmoc-amino)-4-(2-methylphenyl)butyric acid; Fmoc-2-methyl-L-β-homophenylalanine; (S)-Fmoc-2-methyl-β-Homophe-OH; Fmoc-(S)-3-氨基-4-(2-甲基苯基)丁酸; Fmoc-2-甲基-L-β-高苯丙氨酸; (S)-Fmoc-2-甲基-β-Homophe-OH

Database IDs

• CAS Number: 270062-91-4
• MDL Number: MFCD01861021
• PubChem SID: 24888363; 161002736
• PubChem CID: 2761600

CALCULATED PROPERTIES

• Acid pKa: 4.423457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.189908
• LogD (pH = 7.4): 2.4300792
• Log P: 5.299888
• Molar Refractivity: 118.8616 cm^3
• Polarizability: 47.210556 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% (HPLC)
• Empirical Formula (Hill Notation): C26H25NO4