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

• ChemBase ID: 158441
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: C[C@H]([C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2c2c1cccc2)OCc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C27H27NO5/c1-18(32-16-19-10-4-3-5-11-19)25(26(29)30)28(2)27(31)33-17-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,18,24-25H,16-17H2,1-2H3,(H,29,30)/t18-,25+/m1/s1
• InChIKey: OJELSPMZRJEODW-CJAUYULYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 198561-81-8
• MDL Number: MFCD00235882
• PubChem SID: 24845064; 162252577
• PubChem CID: 16211006

CALCULATED PROPERTIES

• Acid pKa: 3.8349953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3378544
• LogD (pH = 7.4): 1.7602968
• Log P: 5.006258
• Molar Refractivity: 124.8001 cm^3
• Polarizability: 49.807224 Å^3
• Polar Surface Area: 76.07 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C27H27NO5