(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoic acid; triethylamine

• ChemBase ID: 162588
• Molecular Formular: C15H32N2O5
• Molecular Mass: 320.42498
• Monoisotopic Mass: 320.23112213
• SMILES: C([C@H](NC(=O)OC(C)(C)C)C(=O)O)CO.N(CC)(CC)CC
• Canonical SMILES: CCN(CC)CC.OCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO5.C6H15N/c1-9(2,3)15-8(14)10-6(4-5-11)7(12)13;1-4-7(5-2)6-3/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13);4-6H2,1-3H3/t6-;/m0./s1
• InChIKey: TXFLJVHFPCDKEP-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoic acid; triethylamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-hydroxybutanoic acid; triethylamine
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine Triethylammonium Salt; (S)-2-(tert-Butoxycarbonylamino)-4-hydroxybutanoic Acid Triethylammonium Salt; N-tert-Butoxycarbonyl-L-homoserine Triethylammonium Salt; (S)-N-Boc-L-homoserine Triethylammonium Salt

Database IDs

• CAS Number: 796072-25-8
• PubChem SID: 162256723
• PubChem CID: 46780872

CALCULATED PROPERTIES

• Acid pKa: 3.8952835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6838058
• LogD (pH = 7.4): -3.2895858
• Log P: -0.07356416
• Molar Refractivity: 51.7794 cm^3
• Polarizability: 20.503893 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B656250

Inhibitor for treatment of Alzheimer's disease.

REFERENCES

• Alper, P. B., et al.: Bioorg. Med. Chem. Lett., 16, 1486 (2006)