(2S)-2-Amino-5-[[(2R)-1-(Carboxymethylamino)-3-[(2,5-Dichloro-3,6-Dioxo-1-Cyclohexa-1,4-Dienyl)Sulfanyl]-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 135608-87-6]

Identification

• Name: (2S)-2-Amino-5-[[(2R)-1-(Carboxymethylamino)-3-[(2,5-Dichloro-3,6-Dioxo-1-Cyclohexa-1,4-Dienyl)Sulfanyl]-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (2S)-2-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[(2,5-Dichloro-3,6-Dioxo-1-Cyclohexa-1,4-Dienyl)Sulfanylmethyl]-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; (2S)-2-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[[(2,5-Dichloro-3,6-Dioxo-1-Cyclohexa-1,4-Dienyl)Thio]Methyl]-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (2S)-2-Amino-5-[[(1R)-2-(Carboxymethylamino)-1-[[(2,5-Dichloro-3,6-Diketo-1-Cyclohexa-1,4-Dienyl)Thio]Methyl]-2-Keto-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₁₆H₁₇Cl₂N₃O₈S
• Molecular Weight: 482.29
• CAS Registry Number: 135608-87-6
• SMILES: [C@H](NC(=O)CC[C@H](N)C(=O)O)(CSC1=C(Cl)C(=O)C=C(Cl)C1=O)C(=O)NCC(=O)O
• InChI: 1S/C16H17Cl2N3O8S/c17-6-3-9(22)12(18)14(13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)/t7-,8-/m0/s1
• InChIKey: SIMWAUGDLUXWDC-YUMQZZPRSA-N

Properties

• Density: 1.649g/cm³ (Cal.)
• Boiling point: 849.563°C at 760 mmHg (Cal.)
• Flash point: 467.599°C (Cal.)