ethyl (2S)-2-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetamido)propanoate

• ChemBase ID: 395978
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: C(=O)([C@@H](NC(=O)CSCc1c(Cl)cccc1)C)OCC
• Canonical SMILES: CCOC(=O)[C@@H](NC(=O)CSCc1ccccc1Cl)C
• InChI: InChI=1S/C14H18ClNO3S/c1-3-19-14(18)10(2)16-13(17)9-20-8-11-6-4-5-7-12(11)15/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)/t10-/m0/s1
• InChIKey: FTTOJHQLJKPHMU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetamido)propanoate
• IUPAC Traditional name: ethyl (2S)-2-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetamido)propanoate
• Synonyms: ethyl (2S)-2-({[(2-chlorobenzyl)thio]acetyl}amino)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.655208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5811515
• LogD (pH = 7.4): 2.5811303
• Log P: 2.5811517
• Molar Refractivity: 81.4056 cm^3
• Polarizability: 32.00046 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.57
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8