7-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]heptanoic acid

• ChemBase ID: 71707
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: S1CC(=O)N=C1NCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCNC1=NC(=O)CS1
• InChI: InChI=1S/C10H16N2O3S/c13-8-7-16-10(12-8)11-6-4-2-1-3-5-9(14)15/h1-7H2,(H,14,15)(H,11,12,13)
• InChIKey: GHJGTYBLEYMSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]heptanoic acid
• IUPAC Traditional name: 7-[(4-oxo-5H-1,3-thiazol-2-yl)amino]heptanoic acid
• Synonyms: 7-[(4-Oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]heptanoic acid

Database IDs

• PubChem SID: 162103947
• PubChem CID: 3155968

CALCULATED PROPERTIES

• Acid pKa: 4.375717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6278613
• LogD (pH = 7.4): -4.039708
• Log P: 0.9549332
• Molar Refractivity: 61.6354 cm^3
• Polarizability: 24.03398 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT