3-{[2-({N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-oxopropanoic acid
[CAS# 89648-14-6]

Identification

• Name: 3-{[2-({N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-oxopropanoic acid
• Synonyms: Pantetheine-3-pyruvate; Propanoic acid, 3-((2-((3-((2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl)thio)-2-oxo-, (R)-
• Molecular Formula: C₁₄H₂₄N₂O₇S
• Molecular Weight: 364.41
• CAS Registry Number: 89648-14-6
• SMILES: O=C(C(=O)O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
• InChI: 1S/C14H24N2O7S/c1-14(2,8-17)11(20)12(21)16-4-3-10(19)15-5-6-24-7-9(18)13(22)23/h11,17,20H,3-8H2,1-2H3,(H,15,19)(H,16,21)(H,22,23)/t11-/m0/s1
• InChIKey: DEOWJOKPBNHRSS-NSHDSACASA-N

Properties

• Density: 1.337g/cm³ (Cal.)
• Boiling point: 737.756°C at 760 mmHg (Cal.)
• Flash point: 399.981°C (Cal.)