(2S)-4-[[3-[3-[(4-chloro-2,5-dimethoxy-phenyl)amino]-3-oxo-propanoyl]phenyl]amino]-2-(2-methylpropanoyl-octadecyl-amino)-4-oxo-butanoic acid
[CAS# 97372-98-0]

Identification

• Name: (2S)-4-[[3-[3-[(4-chloro-2,5-dimethoxy-phenyl)amino]-3-oxo-propanoyl]phenyl]amino]-2-(2-methylpropanoyl-octadecyl-amino)-4-oxo-butanoic acid
• Synonyms: N-[3-[3-[(4-chloro-2,5-dimethoxyphenyl)amino]-1,3-dioxopropyl]phenyl]-N2-(2-methylpropionyl)-N2-octadecyl-DL-asparagine; N-[3-[3-[(4-chloro-2,5-dimethoxyphenyl)amino]-1,3-dioxopropyl]phenyl]-N2-(2-methylpropionyl)-N2-octadecyl-L-asparagine
• Molecular Formula: C₄₃H₆₄ClN₃O₈
• Molecular Weight: 786.44
• CAS Registry Number: 97372-98-0
• EINECS: 306-663-5
• SMILES: COc2cc(NC(=O)CC(=O)c1cccc(NC(=O)C[C@@H](C(O)=O)N(CCCCCCCCCCCCCCCCCC)C(=O)C(C)C)c1)c(cc2Cl)OC
• InChI: 1S/C43H64ClN3O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-47(42(51)31(2)3)36(43(52)53)29-40(49)45-33-24-22-23-32(26-33)37(48)30-41(50)46-35-28-38(54-4)34(44)27-39(35)55-5/h22-24,26-28,31,36H,6-21,25,29-30H2,1-5H3,(H,45,49)(H,46,50)(H,52,53)/t36-/m0/s1
• InChIKey: KILNESORACOZGN-BHVANESWSA-N

Properties

• Density: 1.144g/cm³ (Cal.)
• Boiling point: 914.646°C at 760 mmHg (Cal.)
• Flash point: 506.96°C (Cal.)