(2S,3R)-2-amino-3-methoxybutanoic acid

• ChemBase ID: 132522
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: C[C@H]([C@@H](C(=O)O)N)OC
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)O)N)C
• InChI: InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1
• InChIKey: FYCWLJLGIAUCCL-DMTCNVIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-methoxybutanoic acid
• IUPAC Traditional name: (2S,3R)-2-amino-3-methoxybutanoic acid
• Synonyms: L-Threonine methyl ether; O-Methyl-L-threonine

Database IDs

• CAS Number: 4144-02-9
• MDL Number: MFCD00037767
• Beilstein Number: 1722343
• PubChem SID: 24896675; 162226799
• PubChem CID: 2724875

CALCULATED PROPERTIES

• Acid pKa: 2.3380318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8269563
• LogD (pH = 7.4): -2.8394866
• Log P: -2.8271444
• Molar Refractivity: 31.211 cm^3
• Polarizability: 12.749567 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C5H11NO3