(2S)-N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-acetamido-4-(methylsulfanyl)butanamide

• ChemBase ID: 758123
• Molecular Formular: C15H19ClN4O2S
• Molecular Mass: 354.85496
• Monoisotopic Mass: 354.09172455
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1nc2c([nH]1)cc(cc2)Cl)NC(=O)C
• InChI: InChI=1S/C15H19ClN4O2S/c1-9(21)18-12(5-6-23-2)15(22)17-8-14-19-11-4-3-10(16)7-13(11)20-14/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)/t12-/m0/s1
• InChIKey: GFFKQUGNGQHQRR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-acetamido-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2-acetamido-4-(methylsulfanyl)butanamide
• Synonyms: N~2~-acetyl-N~1~-[(6-chloro-1H-benzimidazol-2-yl)methyl]-L-methioninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069542
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.883376
• LogD (pH = 7.4): 0.9945198
• Log P: 0.99623954
• Molar Refractivity: 91.4036 cm^3
• Polarizability: 36.73504 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.59
• LOG S: -3.15
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7