(3R)-5-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

• ChemBase ID: 39452
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: C(=O)(C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C
• Canonical SMILES: O=C(N[C@@H](CC(=O)OC(C)(C)C)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H27NO6/c1-24(2,3)31-22(28)13-15(12-21(26)27)25-23(29)30-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20H,12-14H2,1-3H3,(H,25,29)(H,26,27)/t15-/m1/s1
• InChIKey: XXXSUGLINJXRGT-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-5-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: (3R)-5-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
• Synonyms: Fmoc-L-beta-homoaspartic acid gamma-t-butyl ester; Fmoc-L-β-glutamic acid 5-tert-butyl ester; Fmoc-L-β-homoaspartic acid 5-tert-butyl ester; Fmoc-β-Glu(OtBu)-OH; Fmoc-L-β-谷氨酸 5-叔丁基酯; Fmoc-L-β-高天冬氨酸 5-叔丁酯

Database IDs

• CAS Number: 209252-17-5
• MDL Number: MFCD01862860
• Beilstein Number: 7952342
• PubChem SID: 24845552; 161002759
• PubChem CID: 2761514

CALCULATED PROPERTIES

• Acid pKa: 4.2406583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4078982
• LogD (pH = 7.4): 0.68279827
• Log P: 3.6881824
• Molar Refractivity: 113.8115 cm^3
• Polarizability: 45.81322 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• 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% (HPLC)
• Empirical Formula (Hill Notation): C24H27NO6