3-phenyl-2-(thiophen-2-ylformamido)propanoic acid

• ChemBase ID: 230644
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)c1sccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C14H13NO3S/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,16)(H,17,18)
• InChIKey: VSMYIRFIBDUAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-(thiophen-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-phenyl-2-(thiophen-2-ylformamido)propanoic acid
• Synonyms: 3-Phenyl-2-[(thiophene-2-carbonyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD01250126
• PubChem SID: 164286554
• PubChem CID: 3732659

CALCULATED PROPERTIES

• Acid pKa: 4.042618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.194907
• LogD (pH = 7.4): -0.4706
• Log P: 2.6635175
• Molar Refractivity: 72.1205 cm^3
• Polarizability: 27.498575 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%