2-[methyl({[(1,3-thiazol-2-yl)carbamoyl]methyl})amino]acetic acid

• ChemBase ID: 121093
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: c1(NC(=O)CN(CC(=O)O)C)nccs1
• Canonical SMILES: CN(CC(=O)O)CC(=O)Nc1nccs1
• InChI: InChI=1S/C8H11N3O3S/c1-11(5-7(13)14)4-6(12)10-8-9-2-3-15-8/h2-3H,4-5H2,1H3,(H,13,14)(H,9,10,12)
• InChIKey: MFRAQLYWMFUPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({[(1,3-thiazol-2-yl)carbamoyl]methyl})amino]acetic acid
• IUPAC Traditional name: [methyl({[(1,3-thiazol-2-yl)carbamoyl]methyl})amino]acetic acid
• Synonyms: 2-(methyl(2-oxo-2-(thiazol-2-ylamino)ethyl)amino)acetic acid

Database IDs

• PubChem SID: 162215446
• PubChem CID: 43442329

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.3062732
• Log P: -2.111034
• Molar Refractivity: 55.1163 cm^3
• Polarizability: 20.73392 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.7783923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2225025