Ethyl 2-[[2-[[(2S)-2-[(2-Acetylsulfanylacetyl)Amino]-3-(4-Isothiocyanatophenyl)Propanoyl]Amino]Acetyl]Amino]Acetate
[CAS# 161876-61-5]

Identification

• Name: Ethyl 2-[[2-[[(2S)-2-[(2-Acetylsulfanylacetyl)Amino]-3-(4-Isothiocyanatophenyl)Propanoyl]Amino]Acetyl]Amino]Acetate
• Synonyms: 2-[[2-[[(2S)-2-[[2-(Acetylthio)-1-Oxoethyl]Amino]-3-(4-Isothiocyanatophenyl)-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]Acetic Acid Ethyl Ester; 2-[[2-[[(2S)-2-[[2-(Acetylthio)Acetyl]Amino]-3-(4-Isothiocyanatophenyl)Propanoyl]Amino]Acetyl]Amino]Acetic Acid Ethyl Ester; Ethyl 2-[2-[[(2S)-2-(2-Ethanoylsulfanylethanoylamino)-3-(4-Isothiocyanatophenyl)Propanoyl]Amino]Ethanoylamino]Ethanoate
• Molecular Formula: C₂₀H₂₄N₄O₆S₂
• Molecular Weight: 480.55
• CAS Registry Number: 161876-61-5
• SMILES: S=C=NC1=CC=C(C=C1)C[C@@H](C(=O)NCC(NCC(=O)OCC)=O)NC(=O)CSC(C)=O
• InChI: 1S/C20H24N4O6S2/c1-3-30-19(28)10-21-17(26)9-22-20(29)16(24-18(27)11-32-13(2)25)8-14-4-6-15(7-5-14)23-12-31/h4-7,16H,3,8-11H2,1-2H3,(H,21,26)(H,22,29)(H,24,27)/t16-/m0/s1
• InChIKey: JEZWXSLSXPGFMT-INIZCTEOSA-N

Properties

• Density: 1.339g/cm³ (Cal.)
• Boiling point: 803.41°C at 760 mmHg (Cal.)
• Flash point: 439.687°C (Cal.)