(2S)-2-[[(3R,4R)-5-Chloro-4,8-Dihydroxy-3-Methyl-1-Oxoisochroman-7-Carbonyl]Amino]-3-Phenylpropanoic Acid
[CAS# 35299-87-7]

Identification

• Name: (2S)-2-[[(3R,4R)-5-Chloro-4,8-Dihydroxy-3-Methyl-1-Oxoisochroman-7-Carbonyl]Amino]-3-Phenylpropanoic Acid
• Synonyms: (2S)-2-[[(3R,4R)-5-Chloro-4,8-Dihydroxy-3-Methyl-1-Oxo-Isochroman-7-Carbonyl]Amino]-3-Phenyl-Propanoic Acid; (2S)-2-[[[(3R,4R)-5-Chloro-4,8-Dihydroxy-3-Methyl-1-Oxo-7-Isochromanyl]-Oxomethyl]Amino]-3-Phenylpropanoic Acid; (2S)-2-[[(3R,4R)-5-Chloro-4,8-Dihydroxy-1-Keto-3-Methyl-Isochroman-7-Carbonyl]Amino]-3-Phenyl-Propionic Acid
• Molecular Formula: C₂₀H₁₈ClNO₇
• Molecular Weight: 419.82
• CAS Registry Number: 35299-87-7
• SMILES: [C@@H]1(OC(C2=C([C@H]1O)C(=CC(=C2O)C(N[C@@H](CC3=CC=CC=C3)C(=O)O)=O)Cl)=O)C
• InChI: 1S/C20H18ClNO7/c1-9-16(23)14-12(21)8-11(17(24)15(14)20(28)29-9)18(25)22-13(19(26)27)7-10-5-3-2-4-6-10/h2-6,8-9,13,16,23-24H,7H2,1H3,(H,22,25)(H,26,27)/t9-,13+,16+/m1/s1
• InChIKey: BCZIFDALJWPHTK-YYFNMXAFSA-N

Properties

• Density: 1.498g/cm³ (Cal.)
• Boiling point: 639.12°C at 760 mmHg (Cal.)
• Flash point: 340.328°C (Cal.)