2-acetamido(3,3,3-2H3)propanoic acid

• ChemBase ID: 135438
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: CC(C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)NC(C(=O)O)C
• InChI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
• InChIKey: KTHDTJVBEPMMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido(3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: 2-acetamido(3,3,3-^2H₃)propanoic acid
• Synonyms: N-Acetyl-DL-alanine-3,3,3-d3; N-乙酰基-DL-丙氨酸-3,3,3-d3

Database IDs

• MDL Number: MFCD04118285
• PubChem SID: 162229712
• PubChem CID: 71309273

CALCULATED PROPERTIES

• Acid pKa: 3.889229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3759453
• LogD (pH = 7.4): -3.9789882
• Log P: -0.7598647
• Molar Refractivity: 29.9411 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 134.09 by atom % calculation
• Linear Formula: CD3CH(NHCOCH3)CO2H

DETAILS

Sigma Aldrich - 616028

Packaging
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.