(2S)-2-amino(3,3,3-2H3)propanoic acid

• ChemBase ID: 145359
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.09318
• Monoisotopic Mass: 89.04767847
• SMILES: C[C@@H](C(=O)O)N
• Canonical SMILES: C[C@@H](C(=O)O)N
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
• InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: (2S)-2-amino(3,3,3-^2H₃)propanoic acid
• Synonyms: L-Alanine-3,3,3-d3; L-丙氨酸-3,3,3-d3

Database IDs

• CAS Number: 63546-27-0
• MDL Number: MFCD00084107
• PubChem SID: 162239565; 24872507
• PubChem CID: 12205391

CALCULATED PROPERTIES

• Acid pKa: 2.4748974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.840927
• LogD (pH = 7.4): -2.843974
• Log P: -2.840788
• Molar Refractivity: 20.4973 cm^3
• Polarizability: 8.358352 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314.5 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +14.5°, c = 2 in 1 M HCl
• Mass Shift: M+3

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 92.09 by atom % calculation
• Linear Formula: CD3CH(NH2)CO2H

DETAILS

Sigma Aldrich - 489921

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.