potassium (2R,3S)-2,3,4-trihydroxybutanoate

• ChemBase ID: 83870
• Molecular Formular: C4H7KO5
• Molecular Mass: 174.19368
• Monoisotopic Mass: 173.993055
• SMILES: [O-]C(=O)[C@@H]([C@@H](O)CO)O.[K+]
• Canonical SMILES: OC[C@@H]([C@H](C(=O)[O-])O)O.[K+]
• InChI: InChI=1S/C4H8O5.K/c5-1-2(6)3(7)4(8)9;/h2-3,5-7H,1H2,(H,8,9);/q;+1/p-1/t2-,3+;/m0./s1
• InChIKey: NIBJBHRBFKKLFG-LJUKVTEVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2R,3S)-2,3,4-trihydroxybutanoate
• IUPAC Traditional name: potassium ion L-threonate
• Synonyms: potassium 2,3,4-trihydroxybutanoate

Database IDs

• MDL Number: MFCD00204286
• PubChem SID: 162070987
• PubChem CID: 23708892

CALCULATED PROPERTIES

• Acid pKa: 3.4007287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2359514
• LogD (pH = 7.4): -5.551807
• Log P: -2.1490743
• Molar Refractivity: 37.1831 cm^3
• Polarizability: 10.67311 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true