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

• ChemBase ID: 400535
• Molecular Formular: C12H15ClN2O2S
• Molecular Mass: 286.7777
• Monoisotopic Mass: 286.05427641
• SMILES: C(=O)([C@@H](NC(=O)CSCc1c(Cl)cccc1)C)N
• Canonical SMILES: O=C(N[C@H](C(=O)N)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C12H15ClN2O2S/c1-8(12(14)17)15-11(16)7-18-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H2,14,17)(H,15,16)/t8-/m0/s1
• InChIKey: CCANAUMTDUNXQZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.828498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2715069
• LogD (pH = 7.4): 1.2714928
• Log P: 1.2715071
• Molar Refractivity: 73.7101 cm^3
• Polarizability: 28.76258 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.72
• LOG S: -2.76
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6