3-(2-{[(4-methoxyphenyl)carbamoyl]amino}-1,3-thiazol-4-yl)propanoic acid

• ChemBase ID: 117458
• Molecular Formular: C14H15N3O4S
• Molecular Mass: 321.3516
• Monoisotopic Mass: 321.07832698
• SMILES: c1(nc(cs1)CCC(=O)O)NC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Nc1scc(n1)CCC(=O)O
• InChI: InChI=1S/C14H15N3O4S/c1-21-11-5-2-9(3-6-11)15-13(20)17-14-16-10(8-22-14)4-7-12(18)19/h2-3,5-6,8H,4,7H2,1H3,(H,18,19)(H2,15,16,17,20)
• InChIKey: JRLLJLRNCPUMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(4-methoxyphenyl)carbamoyl]amino}-1,3-thiazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2-{[(4-methoxyphenyl)carbamoyl]amino}-1,3-thiazol-4-yl)propanoic acid
• Synonyms: 3-[2-({[(4-methoxyphenyl)amino]carbonyl}amino)-1,3-thiazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD11986927
• PubChem SID: 162102730
• PubChem CID: 33679645

CALCULATED PROPERTIES

• Acid pKa: 3.7646854
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5238468
• LogD (pH = 7.4): -1.0188262
• Log P: 2.2602596
• Molar Refractivity: 82.6825 cm^3
• Polarizability: 30.55094 Å^3
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.198

Product Information

• Purity: 95+%