(2S)-2-acetamido-3-(ethylsulfanyl)propanoic acid

• ChemBase ID: 159263
• Molecular Formular: C7H13NO3S
• Molecular Mass: 191.24802
• Monoisotopic Mass: 191.06161428
• SMILES: CCSC[C@@H](NC(=O)C)C(=O)O
• Canonical SMILES: CCSC[C@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H13NO3S/c1-3-12-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1
• InChIKey: BSVHABSINROVJJ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(ethylsulfanyl)propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-(ethylsulfanyl)propanoic acid
• Synonyms: N-Acetyl-3-(ethylthio)alanine; N-Acetyl-3-(ethylthio)-L-alanine; Ethylmercapturic Acid; N-Acetyl-S-ethylcysteine; N-Acetyl-S-ethyl-L-cysteine

Database IDs

• CAS Number: 31386-36-4
• PubChem SID: 162253398
• PubChem CID: 70695244

CALCULATED PROPERTIES

• Acid pKa: 4.0061007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5749004
• LogD (pH = 7.4): -3.2268343
• Log P: -0.07127354
• Molar Refractivity: 47.1162 cm^3
• Polarizability: 18.487453 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol; Water
• Apperance: White Solid
• Melting Point: 90-93°C

Safety Information

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

REFERENCES

• Uttamsingh, V., et al.: Chem. Res. Toxicol., 11, 800 (1998)