(2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal

• ChemBase ID: 2729
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: C(=O)[C@@H](C)Cc1csc(n1)N
• Canonical SMILES: C[C@H](C=O)Cc1csc(n1)N
• InChI: InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1
• InChIKey: KFMAJVLZSDMFBV-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal
• IUPAC Traditional name: (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal
• Synonyms: 2-Methyl-3-(2-Aminothiazolo)Propanal

Database IDs

• PubChem SID: 46506107; 160966178
• PubChem CID: 5288557

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76738864
• LogD (pH = 7.4): 0.8271443
• Log P: 0.8279656
• Molar Refractivity: 44.574 cm^3
• Polarizability: 16.717197 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.19
• LOG S: -1.86
• Solubility (Water): 2.37e+00 g/l

DETAILS

DrugBank - DB03024

Drug information: experimental