(2S)-2-Amino-5-[[(2R)-3-(4-Tert-Butyl-2,5-Dihydroxyphenyl)Sulfanyl-1-(Carboxymethylamino)-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 139035-70-4]

Identification

• Name: (2S)-2-Amino-5-[[(2R)-3-(4-Tert-Butyl-2,5-Dihydroxyphenyl)Sulfanyl-1-(Carboxymethylamino)-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (2S)-2-Amino-5-[[(1R)-1-[(4-Tert-Butyl-2,5-Dihydroxy-Phenyl)Sulfanylmethyl]-2-(Carboxymethylamino)-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; (2S)-2-Amino-5-[[(1R)-1-[[(4-Tert-Butyl-2,5-Dihydroxyphenyl)Thio]Methyl]-2-(Carboxymethylamino)-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (2S)-2-Amino-5-[[(1R)-1-[[(4-Tert-Butyl-2,5-Dihydroxy-Phenyl)Thio]Methyl]-2-(Carboxymethylamino)-2-Keto-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₂₀H₂₉N₃O₈S
• Molecular Weight: 471.52
• CAS Registry Number: 139035-70-4
• SMILES: [C@H](NC(=O)CC[C@H](N)C(=O)O)(CSC1=C(O)C=C(C(=C1)O)C(C)(C)C)C(=O)NCC(=O)O
• InChI: 1S/C20H29N3O8S/c1-20(2,3)10-6-14(25)15(7-13(10)24)32-9-12(18(29)22-8-17(27)28)23-16(26)5-4-11(21)19(30)31/h6-7,11-12,24-25H,4-5,8-9,21H2,1-3H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t11-,12-/m0/s1
• InChIKey: ZOFLHFUJRPXAAO-RYUDHWBXSA-N

Properties

• Density: 1.434g/cm³ (Cal.)
• Boiling point: 848.236°C at 760 mmHg (Cal.)
• Flash point: 466.796°C (Cal.)