3-[4-oxo-4-(thiophen-2-yl)butanamido]propanoic acid

• ChemBase ID: 251683
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: c1(sccc1)C(=O)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCC(=O)c1cccs1)NCCC(=O)O
• InChI: InChI=1S/C11H13NO4S/c13-8(9-2-1-7-17-9)3-4-10(14)12-6-5-11(15)16/h1-2,7H,3-6H2,(H,12,14)(H,15,16)
• InChIKey: RMKWDQHAPYJZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-oxo-4-(thiophen-2-yl)butanamido]propanoic acid
• IUPAC Traditional name: 3-[4-oxo-4-(thiophen-2-yl)butanamido]propanoic acid
• Synonyms: 3-[(4-oxo-4-thien-2-ylbutanoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD07692297
• PubChem SID: 164307593
• PubChem CID: 7131832

CALCULATED PROPERTIES

• Acid pKa: 4.2991576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82496583
• LogD (pH = 7.4): -2.5632405
• Log P: 0.40036696
• Molar Refractivity: 61.7469 cm^3
• Polarizability: 23.801603 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%