2-[2-(2,2-dimethylpropanamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 115703
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1(NC(=O)C(C)(C)C)nc(CC(=O)O)cs1
• Canonical SMILES: O=C(C(C)(C)C)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C10H14N2O3S/c1-10(2,3)8(15)12-9-11-6(5-16-9)4-7(13)14/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
• InChIKey: HTSIMFPNXXBLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,2-dimethylpropanamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2,2-dimethylpropanamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(2,2-dimethylpropanamido)-1,3-thiazol-4-yl]acetic acid; {2-[(2,2-dimethylpropanoyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09048353
• PubChem SID: 162100790
• PubChem CID: 16775922

CALCULATED PROPERTIES

• Acid pKa: 4.076525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9409266
• LogD (pH = 7.4): -0.7366414
• Log P: 2.377134
• Molar Refractivity: 60.2407 cm^3
• Polarizability: 22.83901 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Partition Coefficient: 1.057
• Hydrophobicity(logP): 0.906

Product Information

• Purity: 95%; 95+%