2-{2-[(cyclohexylcarbamoyl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 115720
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)NC1CCCCC1
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)NC1CCCCC1
• InChI: InChI=1S/C12H17N3O3S/c16-10(17)6-9-7-19-12(14-9)15-11(18)13-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,16,17)(H2,13,14,15,18)
• InChIKey: JOMOUFOHAAQLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(cyclohexylcarbamoyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(cyclohexylcarbamoyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: (2-{[(cyclohexylamino)carbonyl]amino}-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09045410
• PubChem SID: 162101473
• PubChem CID: 16773077

CALCULATED PROPERTIES

• Acid pKa: 3.6029325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3743767
• LogD (pH = 7.4): -1.0752918
• Log P: 2.2669985
• Molar Refractivity: 71.1259 cm^3
• Polarizability: 26.939762 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.479

Product Information

• Purity: 95+%