(2S)-2-Amino-5-[[(2S,4S)-4-[[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]Amino]-1,5-Bis(Carboxymethylamino)-1,3,5-Trioxo-2,4-Bis(Sulfanylmethyl)Pentan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 78971-64-9]

Identification

• Name: (2S)-2-Amino-5-[[(2S,4S)-4-[[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]Amino]-1,5-Bis(Carboxymethylamino)-1,3,5-Trioxo-2,4-Bis(Sulfanylmethyl)Pentan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (2S)-2-Amino-5-[[(1S,3S)-3-[[(4S)-4-Amino-5-Hydroxy-5-Oxo-Pentanoyl]Amino]-4-(Carboxymethylamino)-1-(Carboxymethylcarbamoyl)-2,4-Dioxo-1,3-Bis(Sulfanylmethyl)Butyl]Amino]-5-Oxo-Pentanoic Acid; (2S)-2-Amino-5-[[(1S,3S)-3-[[(4S)-4-Amino-5-Hydroxy-1,5-Dioxopentyl]Amino]-4-(Carboxymethylamino)-1-[(Carboxymethylamino)-Oxomethyl]-1,3-Bis(Mercaptomethyl)-2,4-Dioxobutyl]Amino]-5-Oxopentanoic Acid; (2S)-2-Amino-5-[[(1S,3S)-3-[[(4S)-4-Amino-5-Hydroxy-5-Keto-Pentanoyl]Amino]-4-(Carboxymethylamino)-1-(Carboxymethylcarbamoyl)-2,4-Diketo-1,3-Bis(Mercaptomethyl)Butyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₂₁H₃₂N₆O₁₃S₂
• Molecular Weight: 640.64
• CAS Registry Number: 78971-64-9
• SMILES: [C@@](C(=O)[C@@](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CS)(C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CS
• InChI: 1S/C21H32N6O13S2/c22-9(15(34)35)1-3-11(28)26-20(7-41,18(39)24-5-13(30)31)17(38)21(8-42,19(40)25-6-14(32)33)27-12(29)4-2-10(23)16(36)37/h9-10,41-42H,1-8,22-23H2,(H,24,39)(H,25,40)(H,26,28)(H,27,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t9-,10-,20-,21-/m0/s1
• InChIKey: WMWYZNQWEWYCHI-JMXOWRDLSA-N

Properties

• Density: 1.559g/cm³ (Cal.)
• Boiling point: 1186.192°C at 760 mmHg (Cal.)
• Flash point: 671.185°C (Cal.)