2-chloro-5-acetamido-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]benzamide

• ChemBase ID: 528760
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: c1(C(=O)N[C@@H](CCSC)CO)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CSCC[C@H](NC(=O)c1cc(ccc1Cl)NC(=O)C)CO
• InChI: InChI=1S/C14H19ClN2O3S/c1-9(19)16-10-3-4-13(15)12(7-10)14(20)17-11(8-18)5-6-21-2/h3-4,7,11,18H,5-6,8H2,1-2H3,(H,16,19)(H,17,20)/t11-/m0/s1
• InChIKey: IWLNBJXJFCZKDK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.62
• LOG S: -2.15
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 87.5007 cm^3
• Polarizability: 32.87247 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.306803
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2672186
• LogD (pH = 7.4): 1.2672181
• Log P: 1.2672186