Acetylcysteine(asparaginyl-alanyl-asparaginyl-proline)3
[CAS# 110605-28-2]

Identification

• Name: Acetylcysteine(asparaginyl-alanyl-asparaginyl-proline)3
• Synonyms: [(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Acetamido-3-Sulfanyl-Propanoyl]Amino]-4-Amino-4-Oxo-Butanoyl]Amino]Propanoyl]Amino]-4-Amino-4-Oxo-Butanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Amino-4-Oxo-Butanoyl]Amino]Propanoyl]Amino]-4-Amino-4-Oxo-Butanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Amino-4-Oxo-Butanoyl] (2S)-1-[(2S)-4-Amino-2-[[(2S)-2-Aminopropanoyl]Amino]-4-Oxo-Butanoyl]Pyrrolidine-2-Carboxylate; (2S)-1-[(2S)-4-Amino-2-[[(2S)-2-Amino-1-Oxopropyl]Amino]-1,4-Dioxobutyl]-2-Pyrrolidinecarboxylic Acid [(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Acetamido-3-Mercapto-1-Oxopropyl]Amino]-4-Amino-1,4-Dioxobutyl]Amino]-1-Oxopropyl]Amino]-4-Amino-1,4-Dioxobutyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-4-Amino-1,4-Dioxobutyl]Amino]-1-Oxopropyl]Amino]-4-Amino-1,4-Dioxobutyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-4-Amino-1,4-Dioxobutyl] Ester; (2S)-1-[(2S)-2-(Alanylamino)-4-Amino-4-Keto-Butanoyl]Pyrrolidine-2-Carboxylic Acid [(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Acetamido-3-Mercapto-Propanoyl]Amino]-4-Amino-4-Keto-Butanoyl]Amino]Propanoyl]Amino]-4-Amino-4-Keto-Butanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Amino-4-Keto-Butanoyl]Amino]Propanoyl]Amino]-4-Amino-4-Keto-Butanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Amino-4-Keto-Butanoyl] Ester
• Molecular Formula: C₅₃H₈₁N₁₉O₂₁S
• Molecular Weight: 1352.40
• CAS Registry Number: 110605-28-2
• SMILES: [C@H]3(C(=O)OC([C@@H](NC([C@H]1N(CCC1)C([C@@H](NC([C@@H](NC([C@@H](NC([C@H]2N(CCC2)C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(=O)C)CS)=O)CC(=O)N)=O)C)=O)CC(=O)N)=O)=O)CC(=O)N)=O)C)=O)CC(=O)N)=O)=O)CC(=O)N)=O)N(CCC3)C([C@@H](NC([C@@H](N)C)=O)CC(=O)N)=O
• InChI: 1S/C53H81N19O21S/c1-21(54)41(80)66-27(16-37(57)76)51(90)72-13-7-10-34(72)53(92)93-52(91)30(19-40(60)79)69-48(87)33-9-6-12-71(33)50(89)29(18-39(59)78)68-43(82)23(3)62-45(84)26(15-36(56)75)65-47(86)32-8-5-11-70(32)49(88)28(17-38(58)77)67-42(81)22(2)61-44(83)25(14-35(55)74)64-46(85)31(20-94)63-24(4)73/h21-23,25-34,94H,5-20,54H2,1-4H3,(H2,55,74)(H2,56,75)(H2,57,76)(H2,58,77)(H2,59,78)(H2,60,79)(H,61,83)(H,62,84)(H,63,73)(H,64,85)(H,65,86)(H,66,80)(H,67,81)(H,68,82)(H,69,87)/t21-,22-,23-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: IATQYDDBOUHVBI-DBUIVCQZSA-N

Properties

• Density: 1.443g/cm³ (Cal.)
• Boiling point: 1970.472°C at 760 mmHg (Cal.)
• Flash point: 1145.5°C (Cal.)