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

• ChemBase ID: 145357
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CC(C)C(C(=O)O)N
• Canonical SMILES: NC(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)
• InChIKey: KZSNJWFQEVHDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(^2H₃)methyl(^2H₅)butanoic acid
• IUPAC Traditional name: 2-amino-3-(^2H₃)methyl(^2H₅)butanoic acid
• Synonyms: DL-Valine-2,3,4,4,4,5,5,5-d8; DL-Valine-d8; DL-缬氨酸-2,3,4,4,4,5,5,5-d8; DL-缬氨酸-d8

Database IDs

• CAS Number: 203784-63-8
• MDL Number: MFCD00144194
• PubChem SID: 162239563; 24872188
• PubChem CID: 13000940

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

PROPERTIES

Physical Property

• Melting Point: 295 °C (subl.)(lit.)
• Mass Shift: M+8

Safety Information

• 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 - 486612

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.