(2S)-2-acetamido-3-[(2H5)phenylsulfanyl]propanoic acid

• ChemBase ID: 176593
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: c1ccc(cc1)SC[C@@H](NC(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H](NC(=O)C)CSc1ccccc1
• InChI: InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1
• InChIKey: CICOZWHZVMOPJS-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-[(^2H₅)phenylsulfanyl]propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-[(^2H₅)phenylsulfanyl]propanoic acid
• Synonyms: N-Acetyl-S-phenyl-d5-L-cysteine; S-Phenyl-d5-mercapturic Acid

Database IDs

• PubChem SID: 164232503
• PubChem CID: 46782743

CALCULATED PROPERTIES

• Acid pKa: 3.7972617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.65126306
• LogD (pH = 7.4): -2.210059
• Log P: 1.0535799
• Molar Refractivity: 62.2436 cm^3
• Polarizability: 24.345352 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: Off-White to Brown Solid
• Melting Point: 134-137°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P335605

An important isooptically labelled metabolite of benzene.

REFERENCES

• Muller, G., et al. : Anal. Hazard. Sust. Biol. Mater., 5, 143 (1997)