(2R)-2-acetamido-3-[(4-ethoxy-4-oxobutan-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 159254
• Molecular Formular: C11H19NO5S
• Molecular Mass: 277.33726
• Monoisotopic Mass: 277.09839371
• SMILES: C(OC(=O)CC(SC[C@@H](C(=O)O)NC(=O)C)C)C
• Canonical SMILES: CCOC(=O)CC(SC[C@@H](C(=O)O)NC(=O)C)C
• InChI: InChI=1S/C11H19NO5S/c1-4-17-10(14)5-7(2)18-6-9(11(15)16)12-8(3)13/h7,9H,4-6H2,1-3H3,(H,12,13)(H,15,16)/t7?,9-/m0/s1
• InChIKey: QAQFHSOGQBNKJZ-NETXQHHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-[(4-ethoxy-4-oxobutan-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-3-[(4-ethoxy-4-oxobutan-2-yl)sulfanyl]propanoic acid
• Synonyms: N-Acetyl-d3-S-(3-ethoxy-1-methyl-3-oxopropyl)-L-cysteine; N-Acetyl-S-(2-ethoxycarbonylethyl-1-methyl)-L-cysteine-d3

Database IDs

• PubChem SID: 162253389
• PubChem CID: 46779988

CALCULATED PROPERTIES

• Acid pKa: 3.66881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7265257
• LogD (pH = 7.4): -3.215359
• Log P: 0.10241362
• Molar Refractivity: 67.1373 cm^3
• Polarizability: 26.669863 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate
• Apperance: Colorless Oil