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

• ChemBase ID: 90746
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: O([C@@H]([C@H](C(=O)O)N)C)C
• 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-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4144-02-9
• PubChem SID: 162077480
• PubChem CID: 45789850

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

Physical Property

• Melting Point: 216-218°C

Safety Information

• Storage Warning: Irritant/Keep Cold