(6R)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid

• ChemBase ID: 2885
• Molecular Formular: C11H23NO3S3
• Molecular Mass: 313.50022
• Monoisotopic Mass: 313.0840066
• SMILES: NCSCC[C@@H](CCCCC(=O)O)SSCCO
• Canonical SMILES: OCCSS[C@@H](CCSCN)CCCCC(=O)O
• InChI: InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m1/s1
• InChIKey: BFRWEULQQALYNZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid
• IUPAC Traditional name: (6R)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid
• Synonyms: 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid

Database IDs

• PubChem SID: 46504782; 160966332
• PubChem CID: 6323459

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.061575
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.108678
• LogD (pH = 7.4): -1.140794
• Log P: -1.1012279
• Molar Refractivity: 82.8087 cm^3
• Polarizability: 32.903923 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.53
• LOG S: -3.79
• Solubility (Water): 5.05e-02 g/l

DETAILS

DrugBank - DB03187

Drug information: experimental