(2S)-2-amino-3-hydroxy-4-methylpentanoic acid hydrochloride

• ChemBase ID: 160189
• Molecular Formular: C6H14ClNO3
• Molecular Mass: 183.63326
• Monoisotopic Mass: 183.06622099
• SMILES: [C@@H](C(C(C)C)O)(N)C(=O)O.Cl
• Canonical SMILES: CC(C([C@@H](C(=O)O)N)O)C.Cl
• InChI: InChI=1S/C6H13NO3.ClH/c1-3(2)5(8)4(7)6(9)10;/h3-5,8H,7H2,1-2H3,(H,9,10);1H/t4-,5?;/m0./s1
• InChIKey: LJDBRWYTJHYZMD-PHHGQXFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-hydroxy-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: β-hydroxyleucine hydrochloride
• Synonyms: Threo/allo-D-Hydroxyleucine Hydrochloride; β-Isopropyl-L-serine Hydrochloride Salt; (2S,3S)-(2S,3R)-2-Amino-3-hydroxy-4-methylpentanoic Acid Hydrochloride Salt

Database IDs

• CAS Number: 5817-22-1
• PubChem SID: 162254324
• PubChem CID: 71313271

CALCULATED PROPERTIES

• Acid pKa: 2.440832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5825717
• LogD (pH = 7.4): -2.5926387
• Log P: -2.5826461
• Molar Refractivity: 35.4554 cm^3
• Polarizability: 14.5027485 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Light-Brown Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A611625

A reagent for the synthesis of optically pure α-amino-acids.

REFERENCES

• Belokon, Y., et al.: Chimica Acta., 10, 2, 4 (1992)