2-amino-3-[(naphthalen-1-ylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 286553
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: C(=O)(C(N)CSCc1c2c(ccc1)cccc2)O
• Canonical SMILES: OC(=O)C(CSCc1cccc2c1cccc2)N
• InChI: InChI=1S/C14H15NO2S/c15-13(14(16)17)9-18-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13H,8-9,15H2,(H,16,17)
• InChIKey: JAGNQYBQTJDHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(naphthalen-1-ylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(naphthalen-1-ylmethyl)sulfanyl]propanoic acid
• Synonyms: 2-amino-3-[(naphthalen-1-ylmethyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD01955085
• PubChem SID: 180672084
• PubChem CID: 20358429

CALCULATED PROPERTIES

• Acid pKa: 2.4854681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20554647
• LogD (pH = 7.4): 0.1985207
• Log P: 0.20557988
• Molar Refractivity: 73.9866 cm^3
• Polarizability: 30.316881 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%