3-acetamido-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 253003
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: C(C(c1sccc1)NC(=O)C)C(=O)O
• Canonical SMILES: OC(=O)CC(c1cccs1)NC(=O)C
• InChI: InChI=1S/C9H11NO3S/c1-6(11)10-7(5-9(12)13)8-3-2-4-14-8/h2-4,7H,5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: QWGNBONLKWHDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-acetamido-3-(thiophen-2-yl)propanoic acid
• Synonyms: 3-(acetylamino)-3-thien-2-ylpropanoic acid

Database IDs

• MDL Number: MFCD01084326
• PubChem SID: 164308913
• PubChem CID: 16227560

CALCULATED PROPERTIES

• Acid pKa: 4.643411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30673498
• LogD (pH = 7.4): -2.08414
• Log P: 0.60550535
• Molar Refractivity: 51.3193 cm^3
• Polarizability: 20.014233 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.351

Product Information

• Purity: 95%