(R)-2,4-Dihydroxy-N-[3-[(2-Mercaptoethyl)Amino]-3-Oxopropyl]-3,3-Dimethylbutyramide
[CAS# 496-65-1]

Identification

• Classification: Chemical reagent >> Organic reagent >> Thiol salt
• Name: (R)-2,4-Dihydroxy-N-[3-[(2-Mercaptoethyl)Amino]-3-Oxopropyl]-3,3-Dimethylbutyramide
• Synonyms: 2,4-Dihydroxy-N-[3-(2-Mercaptoethylamino)-3-Oxopropyl]-3,3-Dimethylbutanamide; 2,4-Dihydroxy-N-[3-Keto-3-(2-Mercaptoethylamino)Propyl]-3,3-Dimethyl-Butyramide; Pantetheine
• Molecular Formula: C₁₁H₂₂N₂O₄S
• Molecular Weight: 278.37
• CAS Registry Number: 496-65-1
• EINECS: 207-824-1
• SMILES: C(O)C(C(O)C(=O)NCCC(=O)NCCS)(C)C
• InChI: 1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)
• InChIKey: ZNXZGRMVNNHPCA-UHFFFAOYSA-N

Properties

• Density: 1.203g/cm³ (Cal.)
• Boiling point: 635.006°C at 760 mmHg (Cal.)
• Flash point: 337.84°C (Cal.)

References

• (1): Andrew S. Worthington, Douglas F. Porter and Michael D. Burkart. Mechanism-based crosslinking as a gauge for functional interaction of modular synthases, Org. Biomol. Chem., 2010, 8, 1769.