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

• ChemBase ID: 39457
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: C([C@H](Cc1ccccc1)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m0/s1
• InChIKey: DQNUGHJJKNFCND-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylbutanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylbutanoic acid
• Synonyms: Fmoc-L-beta-homophenylalanine; (S)-3-(Fmoc-amino)-4-phenylbutyric acid; Fmoc-L-β-homophenylalanine; Fmoc-β-Homophe-OH; Fmoc-beta-Homophe-OH; N-Fmoc-L-beta-homophenylalanine; (S)-3-(芴甲氧羰基氨基)-4-苯基丁酸; Fmoc-L-β-高苯丙氨酸; N-Fmoc-L-β-高苯基丙氨酸

Database IDs

• CAS Number: 193954-28-8
• MDL Number: MFCD01863055
• Beilstein Number: 7726557
• PubChem SID: 161002764; 24871574
• PubChem CID: 2761539

CALCULATED PROPERTIES

• Acid pKa: 4.3533883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.611719
• LogD (pH = 7.4): 1.8629774
• Log P: 4.786467
• Molar Refractivity: 113.8204 cm^3
• Polarizability: 45.44465 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥95.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C25H23NO4

DETAILS

Sigma Aldrich - 47878

Packaging
1 g in poly tube