(2S,3S)-1-amino-2-methylbutane-2,3-diol

• ChemBase ID: 2560
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: C[C@H](O)C(C)(O)CN
• Canonical SMILES: CC([C@@H](O)C)(CN)O
• InChI: InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5-/m0/s1
• InChIKey: CNLUNMTZBAHKFI-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-1-amino-2-methylbutane-2,3-diol
• IUPAC Traditional name: (2S,3S)-1-amino-2-methylbutane-2,3-diol
• Synonyms: (2s,3r)-1-Amino-2-Methylbutane-2,3-Diol

Database IDs

• PubChem SID: 46504694; 160966010
• PubChem CID: 46936508

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.606099
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.2088327
• LogD (pH = 7.4): -3.09563
• Log P: -1.2487441
• Molar Refractivity: 31.2306 cm^3
• Polarizability: 12.719586 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.93
• LOG S: 0.69
• Solubility (Water): 5.85e+02 g/l

DETAILS

DrugBank - DB02847

Drug information: experimental