2-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]acetic acid

• ChemBase ID: 515353
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: C(=O)(CN(Cc1cc(SC)ccc1)C)O
• Canonical SMILES: CSc1cccc(c1)CN(CC(=O)O)C
• InChI: InChI=1S/C11H15NO2S/c1-12(8-11(13)14)7-9-4-3-5-10(6-9)15-2/h3-6H,7-8H2,1-2H3,(H,13,14)
• InChIKey: UUQRFRFTTBBGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]acetic acid
• IUPAC Traditional name: [methyl({[3-(methylsulfanyl)phenyl]methyl})amino]acetic acid
• Synonyms: {methyl[3-(methylthio)benzyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5937423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70761067
• LogD (pH = 7.4): -0.7125368
• Log P: -0.70766383
• Molar Refractivity: 63.4442 cm^3
• Polarizability: 24.6097 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -4.92
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5