(2S)-2-amino-1-(benzylsulfanyl)-3-phenylpropan-1-one

• ChemBase ID: 106671
• Molecular Formular: C16H17NOS
• Molecular Mass: 271.37728
• Monoisotopic Mass: 271.10308517
• SMILES: N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)N)SCc1ccccc1
• InChI: InChI=1S/C16H17NOS/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14/h1-10,15H,11-12,17H2/t15-/m0/s1
• InChIKey: VYBIVPIOPFLHGF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-(benzylsulfanyl)-3-phenylpropan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-(benzylsulfanyl)-3-phenylpropan-1-one
• Synonyms: L-Phe-Thiobenzyl Ester; LF-Thiobenzyl Ester; L-Phe-Thiobenzyl Ester

Database IDs

• PubChem SID: 162105612
• PubChem CID: 7020139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7152888
• LogD (pH = 7.4): 3.2933128
• Log P: 3.5988338
• Molar Refractivity: 80.8429 cm^3
• Polarizability: 32.030952 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true