(2S)-2-amino-3-(2H3)methyl(2H5)butanoic acid

• ChemBase ID: 149296
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: [C@@H](C(=O)O)(C(C)C)N
• Canonical SMILES: N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
• InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(^2H₃)methyl(^2H₅)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(^2H₃)methyl(^2H₅)butanoic acid
• Synonyms: (+)-2-Amino-3-methylbutyric Acid-d8; (2S)-2-Amino-3-methylbutanoic Acid-d8; (S)-2-Amino-3-methylbutanoic Acid-d8; (S)-Valine-d8; (S)-α-Amino-β-methylbutyric Acid-d8; L-(+)-α-Aminoisovaleric Acid-d8; L-α-Amino-β-methylbutyric Acid-d8; NSC 76038-d8; L-Valine-d8; L-Valine-d8; L-缬氨酸-d8

Database IDs

• CAS Number: 35045-72-8
• MDL Number: MFCD00144704
• PubChem SID: 162243464; 24872162
• PubChem CID: 12169458

CALCULATED PROPERTIES

• 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
• Acid pKa: 2.7172735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9534721

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >300°C; 295-300 °C (subl.)(lit.)
• Optical Rotation: [α]20/D +27.5°, c = 8 in 6 M HCl
• Mass Shift: M+8

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 125.19 by atom % calculation
• Linear Formula: (CD3)2CDCD(NH2)CO2H

DETAILS

Sigma Aldrich - 486027

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - V094208

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)