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

• ChemBase ID: 1651
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: OC(O)([C@H](CCSC)N)c1ccccn1
• Canonical SMILES: CSCC[C@@H](C(c1ccccn1)(O)O)N
• InChI: InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1
• InChIKey: JPZQHIBHGCCNKS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)-1-(pyridin-2-yl)butane-1,1-diol
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)-1-(pyridin-2-yl)butane-1,1-diol
• Synonyms: (2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol

Database IDs

• PubChem SID: 46508857; 160965108
• PubChem CID: 448220

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.237105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2473602
• LogD (pH = 7.4): -0.71224725
• Log P: 0.1987577
• Molar Refractivity: 60.9398 cm^3
• Polarizability: 24.458319 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.1
• LOG S: -1.39
• Solubility (Water): 9.28e+00 g/l

DETAILS

DrugBank - DB01882

Drug information: experimental