N-[(2S)-1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

• ChemBase ID: 106665
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1)N1CCOCC1
• Canonical SMILES: O=C([C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)SCc1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c24-20(27-16-18-9-5-2-6-10-18)19(15-17-7-3-1-4-8-17)22-21(25)23-11-13-26-14-12-23/h1-10,19H,11-16H2,(H,22,25)/t19-/m0/s1
• InChIKey: VTPNRQOHOKWJMO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
• IUPAC Traditional name: N-[(2S)-1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
• Synonyms: Mu-Phe-Thiobenzyl Ester; Mu-F-Thiobenzyl Ester; Mu-Phe-Thiobenzyl Ester

Database IDs

• PubChem SID: 162105609
• PubChem CID: 25108811

CALCULATED PROPERTIES

• Acid pKa: 14.784167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3129866
• LogD (pH = 7.4): 3.3129866
• Log P: 3.3129866
• Molar Refractivity: 107.8313 cm^3
• Polarizability: 41.979725 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true