2-amino-3-[(2-phenoxyethyl)sulfanyl]propanoic acid

• ChemBase ID: 286607
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: C(=O)(C(N)CSCCOc1ccccc1)O
• Canonical SMILES: OC(=O)C(CSCCOc1ccccc1)N
• InChI: InChI=1S/C11H15NO3S/c12-10(11(13)14)8-16-7-6-15-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)
• InChIKey: YCWLQJNSGCTPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(2-phenoxyethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(2-phenoxyethyl)sulfanyl]propanoic acid
• Synonyms: 2-amino-3-[(2-phenoxyethyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD12169715
• PubChem SID: 180672138
• PubChem CID: 13371619

CALCULATED PROPERTIES

• Acid pKa: 1.9379156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0211259
• LogD (pH = 7.4): -1.0283475
• Log P: -1.0212619
• Molar Refractivity: 63.63 cm^3
• Polarizability: 25.323036 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.205

Product Information

• Purity: 95%