(2S)-2-acetamido-4-(methylsulfanyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide

• ChemBase ID: 329516
• Molecular Formular: C17H21N3O2S2
• Molecular Mass: 363.49754
• Monoisotopic Mass: 363.10751893
• SMILES: n1c(scc1CNC(=O)[C@@H](NC(=O)C)CCSC)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1csc(n1)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C17H21N3O2S2/c1-12(21)19-15(8-9-23-2)16(22)18-10-14-11-24-17(20-14)13-6-4-3-5-7-13/h3-7,11,15H,8-10H2,1-2H3,(H,18,22)(H,19,21)/t15-/m0/s1
• InChIKey: ODXVYYOHKRJQSH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-4-(methylsulfanyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide
• IUPAC Traditional name: (2S)-2-acetamido-4-(methylsulfanyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide
• Synonyms: N~2~-acetyl-N~1~-[(2-phenyl-1,3-thiazol-4-yl)methyl]-L-methioninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.515744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.797696
• LogD (pH = 7.4): 1.7978008
• Log P: 1.7978052
• Molar Refractivity: 108.1491 cm^3
• Polarizability: 38.59098 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.63
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8