(2R,3S)-2-aminobutane-1,3-diol

• ChemBase ID: 1498
• Molecular Formular: C4H11NO2
• Molecular Mass: 105.13564
• Monoisotopic Mass: 105.0789786
• SMILES: C[C@H](O)[C@H](N)CO
• Canonical SMILES: OC[C@H]([C@@H](O)C)N
• InChI: InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4+/m0/s1
• InChIKey: MUVQIIBPDFTEKM-IUYQGCFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-aminobutane-1,3-diol
• IUPAC Traditional name: @reduced threonine
• Synonyms: Reduced Threonine

Database IDs

• PubChem SID: 160964957; 46506406
• PubChem CID: 6579452

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6380625
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.49338
• LogD (pH = 7.4): -3.4004476
• Log P: -1.5293208
• Molar Refractivity: 26.5924 cm^3
• Polarizability: 10.888223 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.45
• LOG S: 0.88
• Solubility (Water): 8.05e+02 g/l

DETAILS

DrugBank - DB01724

Drug information: experimental