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

• ChemBase ID: 233508
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: C(=O)(C(NC(=O)COc1ccccc1)CCSC)O
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)COc1ccccc1
• InChI: InChI=1S/C13H17NO4S/c1-19-8-7-11(13(16)17)14-12(15)9-18-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
• InChIKey: PRBWCDOXQVNOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(2-phenoxyacetamido)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(2-phenoxyacetamido)butanoic acid
• Synonyms: 4-(methylthio)-2-[(phenoxyacetyl)amino]butanoic acid

Database IDs

• CAS Number: 123529-85-1
• MDL Number: MFCD04621989
• PubChem SID: 164289418
• PubChem CID: 3688853

CALCULATED PROPERTIES

• Acid pKa: 3.7474926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34445354
• LogD (pH = 7.4): -1.8772444
• Log P: 1.4084673
• Molar Refractivity: 72.9919 cm^3
• Polarizability: 28.716728 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 130°C
• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%