sodium 3-[(2-carboxylato-2-acetamidoethyl)sulfanyl]butanoate

• ChemBase ID: 814630
• Molecular Formular: C9H13NNaO5S-
• Molecular Mass: 270.25799
• Monoisotopic Mass: 270.0412128
• SMILES: C(=O)(CC(C)SCC(C(=O)[O-])NC(=O)C)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CC(SCC(C(=O)[O-])NC(=O)C)C.[Na+]
• InChI: InChI=1S/C9H15NO5S.Na/c1-5(3-8(12)13)16-4-7(9(14)15)10-6(2)11;/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15);/q;+1/p-2
• InChIKey: FOKVMHRYHFBGGW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[(2-carboxylato-2-acetamidoethyl)sulfanyl]butanoate
• IUPAC Traditional name: sodium 3-[(2-carboxylato-2-acetamidoethyl)sulfanyl]butanoate
• Synonyms: sodium 3-((R)-2-acetamido-2-carboxylatoethylthio)butanoate

Database IDs

• CAS Number: 1041285-62-4

CALCULATED PROPERTIES

• Acid pKa: 3.5830293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.431483
• LogD (pH = 7.4): -6.664187
• Log P: -0.4002884
• Molar Refractivity: 79.2938 cm^3
• Polarizability: 22.565247 Å^3
• Polar Surface Area: 109.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%