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

• ChemBase ID: 152612
• Molecular Formular: C25H33NO5Si
• Molecular Mass: 455.61872
• Monoisotopic Mass: 455.21279969
• SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: O=C(N[C@@H]([C@H](O[Si](C(C)(C)C)(C)C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H33NO5Si/c1-16(31-32(5,6)25(2,3)4)22(23(27)28)26-24(29)30-15-21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14,16,21-22H,15H2,1-6H3,(H,26,29)(H,27,28)/t16-,22+/m1/s1
• InChIKey: LQMPINNWAPYALU-ZHRRBRCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-[(tert-butyldimethylsilyl)oxy]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S,3R)-3-[(tert-butyldimethylsilyl)oxy]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-O-(tert.-butyldimethylsilyl)-L-threonine; Fmoc-Thr(TBDMS)-OH; Fmoc-O-(叔丁基二甲基硅基)-L-苏氨酸

Database IDs

• CAS Number: 146346-82-9
• MDL Number: MFCD02092976
• Beilstein Number: 5888824
• PubChem SID: 24853586; 162246757
• PubChem CID: 11102500

CALCULATED PROPERTIES

• Acid pKa: 3.8444376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.73452
• LogD (pH = 7.4): 2.0826402
• Log P: 5.3955
• Molar Refractivity: 120.3877 cm^3
• Polarizability: 50.510426 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

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: ≥96.0%
• Empirical Formula (Hill Notation): C25H33NO5Si