(3R)-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 39465
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: C(OC[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)COC(C)(C)C
• InChI: InChI=1S/C23H27NO5/c1-23(2,3)29-13-15(12-21(25)26)24-22(27)28-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20H,12-14H2,1-3H3,(H,24,27)(H,25,26)/t15-/m1/s1
• InChIKey: SKYFRYZPXHNPOK-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3R)-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-O-t-butyl-L-beta-homoserine; Fmoc-O-tert-butyl-L-β-homoserine; Fmoc-β-Homoser(tBu)-OH; Fmoc-beta-Homoser(tBu)-OH; O-tert-Butyl-N-Fmoc-L-beta-homoserine; Fmoc-O-叔丁基-L-β-高丝氨酸; O-tert-丁基-N-Fmoc-L-β-高丝氨酸

Database IDs

• CAS Number: 203854-51-7
• MDL Number: MFCD01862865
• Beilstein Number: 8014825
• PubChem SID: 161002772; 24845558
• PubChem CID: 2761544

CALCULATED PROPERTIES

• Acid pKa: 4.366722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6179476
• LogD (pH = 7.4): 0.8668862
• Log P: 3.7803168
• Molar Refractivity: 109.3019 cm^3
• Polarizability: 43.894363 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

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: ≥97.5% (HPLC); 95%
• Empirical Formula (Hill Notation): C23H27NO5