(2S,3R)-3-(benzyloxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 152367
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]([C@H](OCc1ccccc1)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO5/c1-17(31-15-18-9-3-2-4-10-18)24(25(28)29)27-26(30)32-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-14,17,23-24H,15-16H2,1H3,(H,27,30)(H,28,29)/t17-,24+/m1/s1
• InChIKey: UCDMMWCWPVCHLL-OSPHWJPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-(benzyloxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S,3R)-3-(benzyloxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-O-benzyl-L-threonine; Fmoc-Thr(Bzl)-OH; Fmoc-O-苄基-L-苏氨酸

Database IDs

• CAS Number: 117872-75-0
• MDL Number: MFCD00077073
• Beilstein Number: 6353662
• PubChem SID: 24871083; 162246512
• PubChem CID: 16213170

CALCULATED PROPERTIES

• Acid pKa: 3.7969475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0774379
• LogD (pH = 7.4): 1.5187998
• Log P: 4.782582
• Molar Refractivity: 119.9034 cm^3
• Polarizability: 47.963867 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C26H25NO5

DETAILS

Sigma Aldrich - 47513

Packaging
5 g in poly bottle