2-amino-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 121311
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(c(sc(n1)N)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1sc(nc1C(=O)O)N)C
• InChI: InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)10-8(9)13-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)
• InChIKey: BDBZLWWAHLRGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-amino-5-isobutylthiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162215664
• PubChem CID: 71308099

CALCULATED PROPERTIES

• Acid pKa: 2.4013793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59187084
• LogD (pH = 7.4): -0.93039197
• Log P: 1.7859064
• Molar Refractivity: 51.0542 cm^3
• Polarizability: 18.967543 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true