3-({4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}carbamoyl)propanoic acid

• ChemBase ID: 121221
• Molecular Formular: C12H16N2O3S
• Molecular Mass: 268.33204
• Monoisotopic Mass: 268.08816338
• SMILES: c1(nc2c(s1)CCCCC2)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1nc2c(s1)CCCCC2
• InChI: InChI=1S/C12H16N2O3S/c15-10(6-7-11(16)17)14-12-13-8-4-2-1-3-5-9(8)18-12/h1-7H2,(H,16,17)(H,13,14,15)
• InChIKey: PXFXKJQLKLHVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}carbamoyl)propanoic acid
• Synonyms: 4-oxo-4-((5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-2-yl)amino)butanoic acid

Database IDs

• PubChem SID: 162215574
• PubChem CID: 60179770

CALCULATED PROPERTIES

• Acid pKa: 4.118285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.885538
• LogD (pH = 7.4): -0.8055812
• Log P: 2.2820399
• Molar Refractivity: 68.0935 cm^3
• Polarizability: 25.624392 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true