benzyl 2-[(2S)-2-[(acetylsulfanyl)methyl]-3-phenylpropanamido]acetate

• ChemBase ID: 127210
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: O=C(SC[C@H](C(=O)NCC(=O)OCc1ccccc1)Cc1ccccc1)C
• Canonical SMILES: O=C(CNC(=O)[C@H](Cc1ccccc1)CSC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1
• InChIKey: ODUOJXZPIYUATO-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(2S)-2-[(acetylsulfanyl)methyl]-3-phenylpropanamido]acetate
• IUPAC Traditional name: ecadotril
• Synonyms: Ecadotril

Database IDs

• CAS Number: 112573-73-6
• PubChem SID: 162221532
• PubChem CID: 60561
• Chemspider ID: 54591
• Wikipedia Title: Ecadotril

CALCULATED PROPERTIES

• Acid pKa: 12.602205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1748388
• LogD (pH = 7.4): 3.1748364
• Log P: 3.1748388
• Molar Refractivity: 105.9974 cm^3
• Polarizability: 41.64099 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true