(2R)-2-acetamido-3-[(2H3)methylsulfanyl]propanoic acid

• ChemBase ID: 159363
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: S(C[C@H](NC(=O)C)C(=O)O)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1
• InChIKey: RYGLCORNOFFGTB-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-[(^2H₃)methylsulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-3-[(^2H₃)methylsulfanyl]propanoic acid
• Synonyms: S-Methylmercapturic Acid-d3; N-Acetyl-S-methyl-L-cysteine-d3

Database IDs

• PubChem SID: 162253498
• PubChem CID: 46780037

CALCULATED PROPERTIES

• Acid pKa: 3.9135094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9169819
• LogD (pH = 7.4): -3.5308635
• Log P: -0.32430354
• Molar Refractivity: 42.3184 cm^3
• Polarizability: 16.659988 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Ethyl Acetate; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 85-88°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A186642

A labelled metabolite of acetaminophen.