(2S)-N-(2,3-dihydro-1H-inden-2-yl)-2-acetamido-4-(methylsulfanyl)butanamide

• ChemBase ID: 704686
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NC1Cc2c(C1)cccc2)NC(=O)C
• InChI: InChI=1S/C16H22N2O2S/c1-11(19)17-15(7-8-21-2)16(20)18-14-9-12-5-3-4-6-13(12)10-14/h3-6,14-15H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t15-/m0/s1
• InChIKey: NPUYMTHGDXSRTA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,3-dihydro-1H-inden-2-yl)-2-acetamido-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-N-(2,3-dihydro-1H-inden-2-yl)-2-acetamido-4-(methylsulfanyl)butanamide
• Synonyms: N~2~-acetyl-N~1~-(2,3-dihydro-1H-inden-2-yl)-L-methioninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.965912
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.421087
• LogD (pH = 7.4): 1.421086
• Log P: 1.421087
• Molar Refractivity: 86.0961 cm^3
• Polarizability: 33.48823 Å^3
• Polar Surface Area: 58.2 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: 2.75
• LOG S: -3.78
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6