3-[(4-chlorophenyl)sulfanyl]-2-acetamidopropanoic acid

• ChemBase ID: 43517
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: C(NC(=O)C)(C(=O)O)CSc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C(NC(=O)C)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-7(14)13-10(11(15)16)6-17-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: NYIHHVVSWNGRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)sulfanyl]-2-acetamidopropanoic acid
• IUPAC Traditional name: 3-[(4-chlorophenyl)sulfanyl]-2-acetamidopropanoic acid
• Synonyms: 2-(acetylamino)-3-[(4-chlorophenyl)sulfanyl]propanoic acid; N-Acetyl-3-[(4-chlorophenyl)thio]alanine; 2-(Acetylamino)-3-[(4-chlorophenyl)thio]propanoic acid; 2-(Acetylamino)-3-[(4-chlorophenyl)sulfanyl]-propanoic acid

Database IDs

• CAS Number: 21056-72-4
• MDL Number: MFCD09027090
• PubChem SID: 162048280
• PubChem CID: 23424213

CALCULATED PROPERTIES

• Acid pKa: 3.5196354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31516972
• LogD (pH = 7.4): -1.7118044
• Log P: 1.6576246
• Molar Refractivity: 67.0484 cm^3
• Polarizability: 26.243565 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 147 °C; 144-147°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%