(E)-2-[[(2S)-2-[[(Z)-2-Acetamido-3-(4-Hydroxyphenyl)Prop-2-Enoyl]Amino]-3-(4-Hydroxyphenyl)Propyl]Amino]-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid
[CAS# 108890-90-0]

Identification

• Name: (E)-2-[[(2S)-2-[[(Z)-2-Acetamido-3-(4-Hydroxyphenyl)Prop-2-Enoyl]Amino]-3-(4-Hydroxyphenyl)Propyl]Amino]-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid
• Synonyms: (E)-2-[[(2S)-2-[[(Z)-2-Acetamido-3-(4-Hydroxyphenyl)-1-Oxoprop-2-Enyl]Amino]-3-(4-Hydroxyphenyl)Propyl]Amino]-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid; (E)-2-[[(2S)-2-[[(Z)-2-Acetamido-3-(4-Hydroxyphenyl)Acryloyl]Amino]-3-(4-Hydroxyphenyl)Propyl]Amino]-3-(3,4-Dihydroxyphenyl)Acrylic Acid; K-13 (Ace Inhib)
• Molecular Formula: C₂₉H₂₉N₃O₈
• Molecular Weight: 547.56
• CAS Registry Number: 108890-90-0
• SMILES: C(NC(=O)C)(/C(=O)N[C@@H](CC1=CC=C(O)C=C1)CNC(=C/C2=CC(=C(O)C=C2)O)/C(=O)O)=C\C3=CC=C(O)C=C3
• InChI: 1S/C29H29N3O8/c1-17(33)31-24(13-19-4-9-23(35)10-5-19)28(38)32-21(12-18-2-7-22(34)8-3-18)16-30-25(29(39)40)14-20-6-11-26(36)27(37)15-20/h2-11,13-15,21,30,34-37H,12,16H2,1H3,(H,31,33)(H,32,38)(H,39,40)/b24-13-,25-14+/t21-/m0/s1
• InChIKey: HYTQWQKWYAFIQQ-BHXOFZDCSA-N

Properties

• Density: 1.424g/cm³ (Cal.)
• Boiling point: 989.48°C at 760 mmHg (Cal.)
• Flash point: 552.218°C (Cal.)