(2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol

• ChemBase ID: 5787
• Molecular Formular: C8H14N2O2S2
• Molecular Mass: 234.33896
• Monoisotopic Mass: 234.0496697
• SMILES: N[C@@H](CCSC)C(O)(O)c1nccs1
• Canonical SMILES: CSCC[C@@H](C(c1nccs1)(O)O)N
• InChI: InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1
• InChIKey: NPPGNJAWTLSRQG-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol
• Synonyms: (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL

Database IDs

• PubChem SID: 99444631; 160969214
• PubChem CID: 5288721

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.05894
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2916121
• LogD (pH = 7.4): -0.72218156
• Log P: -0.08091838
• Molar Refractivity: 58.1543 cm^3
• Polarizability: 23.193897 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.17
• LOG S: -1.75
• Solubility (Water): 4.12e+00 g/l

DETAILS

DrugBank - DB08160

Drug information: experimental