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

• ChemBase ID: 117456
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: c1(nc(cs1)CCC(=O)O)NC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)Nc1scc(n1)CCC(=O)O
• InChI: InChI=1S/C13H13N3O3S/c17-11(18)7-6-10-8-20-13(15-10)16-12(19)14-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H2,14,15,16,19)
• InChIKey: QVQRLRFSJFBEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986925
• PubChem SID: 162091093
• PubChem CID: 33679636

CALCULATED PROPERTIES

• Acid pKa: 3.748738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6661072
• LogD (pH = 7.4): -0.86809886
• Log P: 2.4179308
• Molar Refractivity: 76.2193 cm^3
• Polarizability: 27.999214 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.242

Product Information

• Purity: 95+%