tert-butyl (2S)-3-[(1-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate

• ChemBase ID: 159313
• Molecular Formular: C12H22N2O5S
• Molecular Mass: 306.37848
• Monoisotopic Mass: 306.12494281
• SMILES: C([C@H](C(=O)OC(C)(C)C)NC(=O)C)SC(C(=O)N)CO
• Canonical SMILES: OCC(C(=O)N)SC[C@H](C(=O)OC(C)(C)C)NC(=O)C
• InChI: InChI=1S/C12H22N2O5S/c1-7(16)14-8(11(18)19-12(2,3)4)6-20-9(5-15)10(13)17/h8-9,15H,5-6H2,1-4H3,(H2,13,17)(H,14,16)/t8-,9?/m1/s1
• InChIKey: ILNGXZXXLCBIRO-VEDVMXKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-3-[(1-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate
• IUPAC Traditional name: tert-butyl (2S)-3-[(1-carbamoyl-2-hydroxyethyl)sulfanyl]-2-acetamidopropanoate
• Synonyms: N-Acetyl-S-[2-amino-1-(hydroxymethyl)-2-oxoethyl]-L-cysteine-1,1-dimethylethyl Ester

Database IDs

• CAS Number: 1079950-10-9
• PubChem SID: 162253448
• PubChem CID: 71312916

CALCULATED PROPERTIES

• Acid pKa: 12.3123045
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2428888
• LogD (pH = 7.4): -1.2428935
• Log P: -1.2428888
• Molar Refractivity: 74.9851 cm^3
• Polarizability: 29.828817 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A178985

Metabolite of Acrylamide.

REFERENCES

• Belov, V.European Journal of Organic Chemistry 26, 4417 (2008)