2-{[2-hydroxy(2H4)ethyl]amino}-3-methylbutanoic acid

• ChemBase ID: 170585
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: N(CCO)C(C(C)C)C(=O)O
• Canonical SMILES: OCCNC(C(=O)O)C(C)C
• InChI: InChI=1S/C7H15NO3/c1-5(2)6(7(10)11)8-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)
• InChIKey: AJNYQRXDVGKEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-hydroxy(^2H₄)ethyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[2-hydroxy(^2H₄)ethyl]amino}-3-methylbutanoic acid
• Synonyms: N-(2-Hydroxyethyl-1,1,2,2-d4)-L-valine; N-2-(Hydroxyethyl)-L-valine-d4 (Technical grade)

Database IDs

• CAS Number: 120398-50-7
• PubChem SID: 164226495
• PubChem CID: 45039448

CALCULATED PROPERTIES

• Acid pKa: 2.1102753
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4201238
• LogD (pH = 7.4): -2.420594
• Log P: -2.4200404
• Molar Refractivity: 40.5598 cm^3
• Polarizability: 16.328009 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Crystalline Solid
• Boiling Point: 116-118°C

Safety Information

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

DETAILS

Toronto Research Chemicals - H942302

Labelled N-2-(Hydroxyethyl)-L-valine (H942300). Cotinine and N-(2-hydroxyethyl)valine are markers of passive exposure to tobacco smoke in children.

REFERENCES

• Dempsey, D., et al.: Clin. Pharmacol. Ther., 67, 458 (2000)
• Smith, C., et al.: Food Chem. Toxicol., 41, 807 (20030,