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

• ChemBase ID: 234963
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: C(=O)(C(N)CSCCc1ccccc1)O
• Canonical SMILES: NC(C(=O)O)CSCCc1ccccc1
• InChI: InChI=1S/C11H15NO2S/c12-10(11(13)14)8-15-7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)
• InChIKey: RHAPIQQNFJCBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09934994
• PubChem SID: 164290873
• PubChem CID: 20244796

CALCULATED PROPERTIES

• Acid pKa: 2.4727316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49532038
• LogD (pH = 7.4): -0.50226694
• Log P: -0.49529135
• Molar Refractivity: 62.2914 cm^3
• Polarizability: 24.556423 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.125

Product Information

• Purity: 95%