4-{[5-(ethoxycarbonyl)-4-phenyl-1,3-thiazol-2-yl]amino}butanoic acid

• ChemBase ID: 251354
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: c1(c(nc(s1)NCCCC(=O)O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C16H18N2O4S/c1-2-22-15(21)14-13(11-7-4-3-5-8-11)18-16(23-14)17-10-6-9-12(19)20/h3-5,7-8H,2,6,9-10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: GIHUXQNDMORFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(ethoxycarbonyl)-4-phenyl-1,3-thiazol-2-yl]amino}butanoic acid
• IUPAC Traditional name: 4-{[5-(ethoxycarbonyl)-4-phenyl-1,3-thiazol-2-yl]amino}butanoic acid
• Synonyms: 4-{[5-(ethoxycarbonyl)-4-phenyl-1,3-thiazol-2-yl]amino}butanoic acid

Database IDs

• MDL Number: MFCD07687260
• PubChem SID: 164307264
• PubChem CID: 7131727

CALCULATED PROPERTIES

• Acid pKa: 4.1168914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9204096
• LogD (pH = 7.4): 0.2299694
• Log P: 3.3185241
• Molar Refractivity: 87.7947 cm^3
• Polarizability: 34.373016 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.843

Product Information

• Purity: 95%