(2S,3R)-2-amino-3-hydroxy(2H5)butanoic acid

• ChemBase ID: 135905
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: [C@@H](C(=O)O)(C(C)O)N
• Canonical SMILES: CC([C@@H](C(=O)O)N)O
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
• InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy(^2H₅)butanoic acid
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy(^2H₅)butanoic acid
• Synonyms: L-Threonine-2,3,4,4,4-d5; L-苏氨酸-2,3,4,4,4-d5

Database IDs

• MDL Number: MFCD00144680
• PubChem SID: 162230176
• PubChem CID: 71309477

CALCULATED PROPERTIES

• Acid pKa: 2.207432
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4708102
• LogD (pH = 7.4): -3.4806278
• Log P: -3.4709635
• Molar Refractivity: 26.4598 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 °C ((dec.))
• Mass Shift: M+5

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 124.05 by atom % calculation
• Linear Formula: CD3CD(OH)CD(NH2)CO2H

DETAILS

Sigma Aldrich - 701432

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.