2-[(tert-butylsulfanyl)amino]-3-sulfanylpropanoic acid

• ChemBase ID: 85153
• Molecular Formular: C7H15NO2S2
• Molecular Mass: 209.3295
• Monoisotopic Mass: 209.05442073
• SMILES: N(C(C(=O)O)CS)SC(C)(C)C
• Canonical SMILES: SCC(C(=O)O)NSC(C)(C)C
• InChI: InChI=1S/C7H15NO2S2/c1-7(2,3)12-8-5(4-11)6(9)10/h5,8,11H,4H2,1-3H3,(H,9,10)
• InChIKey: AZLKLYCSUAIZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butylsulfanyl)amino]-3-sulfanylpropanoic acid
• IUPAC Traditional name: 2-[(tert-butylsulfanyl)amino]-3-sulfanylpropanoic acid
• Synonyms: 2-[(tert-butylthio)amino]-3-mercaptopropanoic acid

Database IDs

• MDL Number: MFCD00831976
• PubChem SID: 162072269
• PubChem CID: 2795174

CALCULATED PROPERTIES

• Acid pKa: 3.1628299
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.116118364
• LogD (pH = 7.4): -1.2940379
• Log P: 0.25669393
• Molar Refractivity: 65.2122 cm^3
• Polarizability: 21.785608 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true