(2R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 69373
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: C(=O)([C@H](NC(=O)OCC1c2ccccc2c2ccccc12)COC(C)(C)C)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H25NO5/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1
• InChIKey: REITVGIIZHFVGU-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-O-tert-butyl-D-serine; Fmoc-D-Ser(tBu)-OH; Fmoc-O-tert-Butyl-D-serine; Fmoc-O-叔丁基-D-丝氨酸

Database IDs

• CAS Number: 128107-47-1
• MDL Number: MFCD00077071
• Beilstein Number: 5309984
• PubChem SID: 24870871; 162035099
• PubChem CID: 7004204

CALCULATED PROPERTIES

• Acid pKa: 3.830807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0230463
• LogD (pH = 7.4): 0.4475298
• Log P: 3.6954932
• Molar Refractivity: 104.6776 cm^3
• Polarizability: 42.052715 Å^3
• Polar Surface Area: 84.86 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C22H25NO5

DETAILS

Sigma Aldrich - 47311

Packaging
1 g in poly bottle