(2S)-2-amino-3-(13C)methyl(1,2,4-13C3)butanoic acid

• ChemBase ID: 179425
• Molecular Formular: C5H11NO2
• Molecular Mass: 121.11695935
• Monoisotopic Mass: 121.09239795
• SMILES: C([13C@H](N)[13C](=O)O)([13CH3])[13CH3]
• Canonical SMILES: N[13C@H]([13C](=O)O)C([13CH3])[13CH3]
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1,2+1,4+1,5+1
• InChIKey: KZSNJWFQEVHDMF-XZEQUTFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(^1^3C)methyl(1,2,4-^1^3C₃)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(^1^3C)methyl(1,2,4-^1^3C₃)butanoic acid
• Synonyms: (+)-2-Amino-3-methylbutyric Acid-13C5,15N; (2S)-2-Amino-3-methylbutanoic Acid-13C5,15N; (S)-2-Amino-3-methylbutanoic Acid-13C5,15N; (S)-Valine-13C5,15N; (S)-α-Amino-β-methylbutyric Acid-13C5,15N; L-(+)-α-Aminoisovaleric Acid-13C5,15N; L-α-Amino-β-methylbutyric Acid-13C5,15N; NSC 76038-13C5,15N; L-Valine-13C5,15N

Database IDs

• PubChem SID: 164235335
• PubChem CID: 71752902

CALCULATED PROPERTIES

• Acid pKa: 2.7172735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9534721
• LogD (pH = 7.4): -1.9554411
• Log P: -1.9531364
• Molar Refractivity: 29.4929 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V094207

Labelled analogue of L-Vailne. L-Valine is an essential amino acid and one of 20 proteinogenic amino acids. L-Valine cannot be manufactured by the body and must be acquired through diet or supplementation. L-valine is found in grains, dairy products, mush

REFERENCES

• Choi, C.W. et al.: Anim. Feed Sci. Technol., 102, 15 (2002)
• Kolarski, D. et al.: Krmiva, 30, 155 (2002)
• Oba, M. et al.: J. Dairy Sci., 93, 2044 (2002)
• Mitrega, K. et al.: Pharmacol. Res., 64, 218 (2002)