2-(2-cyclopentaneamido-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 115896
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(NC(=O)C2CCCC2)nc(CC(=O)O)cs1
• Canonical SMILES: O=C(C1CCCC1)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C11H14N2O3S/c14-9(15)5-8-6-17-11(12-8)13-10(16)7-3-1-2-4-7/h6-7H,1-5H2,(H,14,15)(H,12,13,16)
• InChIKey: GVTCISMDAJVULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046638
• PubChem SID: 162100766
• PubChem CID: 16774261

CALCULATED PROPERTIES

• Acid pKa: 3.7993042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54359305
• LogD (pH = 7.4): -1.0163931
• Log P: 2.2465312
• Molar Refractivity: 63.1395 cm^3
• Polarizability: 23.95484 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.091

Product Information

• Purity: 95%