2-Amino-5-[[1-(Carboxymethylamino)-3-(6-Chloro-3,4,5-Trihydroxy-2-Oxohexyl)Sulfanyl-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 121108-88-1]

Identification

• Name: 2-Amino-5-[[1-(Carboxymethylamino)-3-(6-Chloro-3,4,5-Trihydroxy-2-Oxohexyl)Sulfanyl-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: 2-Amino-5-[[2-(Carboxymethylamino)-1-[(6-Chloro-3,4,5-Trihydroxy-2-Oxo-Hexyl)Sulfanylmethyl]-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; 2-Amino-5-[[2-(Carboxymethylamino)-1-[[(6-Chloro-3,4,5-Trihydroxy-2-Oxohexyl)Thio]Methyl]-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; 2-Amino-5-[[2-(Carboxymethylamino)-1-[[(6-Chloro-3,4,5-Trihydroxy-2-Keto-Hexyl)Thio]Methyl]-2-Keto-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₁₆H₂₆ClN₃O₁₀S
• Molecular Weight: 487.91
• CAS Registry Number: 121108-88-1
• SMILES: C(C(C(O)=O)N)CC(=O)NC(C(NCC(=O)O)=O)CSCC(=O)C(O)C(C(O)CCl)O
• InChI: 1S/C16H26ClN3O10S/c17-3-9(21)13(26)14(27)10(22)6-31-5-8(15(28)19-4-12(24)25)20-11(23)2-1-7(18)16(29)30/h7-9,13-14,21,26-27H,1-6,18H2,(H,19,28)(H,20,23)(H,24,25)(H,29,30)
• InChIKey: USEFBASXBCMOIP-UHFFFAOYSA-N

Properties

• Density: 1.552g/cm³ (Cal.)
• Boiling point: 1036.146°C at 760 mmHg (Cal.)
• Flash point: 580.44°C (Cal.)