(3S,4S,5S)-3-Amino-4,5-Dihydroxy-6-[[(1S)-1-[(3S)-8-Hydroxy-1-Oxoisochroman-3-Yl]-3-Methylbutyl]Amino]-6-Oxohexanoic Acid
[CAS# 77674-99-8]

Identification

• Name: (3S,4S,5S)-3-Amino-4,5-Dihydroxy-6-[[(1S)-1-[(3S)-8-Hydroxy-1-Oxoisochroman-3-Yl]-3-Methylbutyl]Amino]-6-Oxohexanoic Acid
• Synonyms: (3S,4S,5S)-3-Amino-4,5-Dihydroxy-6-[[(1S)-1-[(3S)-8-Hydroxy-1-Oxo-Isochroman-3-Yl]-3-Methyl-Butyl]Amino]-6-Oxo-Hexanoic Acid; (3S,4S,5S)-3-Amino-4,5-Dihydroxy-6-[[(1S)-1-[(3S)-8-Hydroxy-1-Oxo-3-Isochromanyl]-3-Methylbutyl]Amino]-6-Oxohexanoic Acid; (3S,4S,5S)-3-Amino-4,5-Dihydroxy-6-[[(1S)-1-[(3S)-8-Hydroxy-1-Keto-Isochroman-3-Yl]-3-Methyl-Butyl]Amino]-6-Keto-Hexanoic Acid
• Molecular Formula: C₂₀H₂₈N₂O₈
• Molecular Weight: 424.45
• CAS Registry Number: 77674-99-8
• SMILES: [C@@H](C(N[C@H]([C@H]2OC(C1=C(O)C=CC=C1C2)=O)CC(C)C)=O)([C@H]([C@H](CC(=O)O)N)O)O
• InChI: 1S/C20H28N2O8/c1-9(2)6-12(22-19(28)18(27)17(26)11(21)8-15(24)25)14-7-10-4-3-5-13(23)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,23,26-27H,6-8,21H2,1-2H3,(H,22,28)(H,24,25)/t11-,12-,14-,17-,18-/m0/s1
• InChIKey: LOXFXXGTOVWWQV-YKRRISCLSA-N

Properties

• Density: 1.382g/cm³ (Cal.)
• Boiling point: 830.328°C at 760 mmHg (Cal.)
• Flash point: 455.966°C (Cal.)