4-(methylsulfanyl)-2-(2-phenylacetamido)butanoic acid

• ChemBase ID: 273730
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: C(=O)(NC(C(=O)O)CCSC)Cc1ccccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C13H17NO3S/c1-18-8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
• InChIKey: OZQCZEAFOVHVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(2-phenylacetamido)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(2-phenylacetamido)butanoic acid
• Synonyms: 4-(methylsulfanyl)-2-(2-phenylacetamido)butanoic acid

Database IDs

• MDL Number: MFCD09802489
• PubChem SID: 164329640
• PubChem CID: 13521047

CALCULATED PROPERTIES

• Acid pKa: 4.072349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2857469
• LogD (pH = 7.4): -1.3902107
• Log P: 1.7259035
• Molar Refractivity: 71.7517 cm^3
• Polarizability: 28.009848 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.234

Product Information

• Purity: 95%