(2S)-2-Amino-5-[[(2R)-3-(3-Tert-Butyl-2,5-Dihydroxyphenyl)Sulfanyl-1-(Carboxymethylamino)-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 139035-71-5]

Identification

• Name: (2S)-2-Amino-5-[[(2R)-3-(3-Tert-Butyl-2,5-Dihydroxyphenyl)Sulfanyl-1-(Carboxymethylamino)-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (2S)-2-Amino-5-[[(1R)-1-[(3-Tert-Butyl-2,5-Dihydroxy-Phenyl)Sulfanylmethyl]-2-(Carboxymethylamino)-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; (2S)-2-Amino-5-[[(1R)-1-[[(3-Tert-Butyl-2,5-Dihydroxyphenyl)Thio]Methyl]-2-(Carboxymethylamino)-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (2S)-2-Amino-5-[[(1R)-1-[[(3-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: 139035-71-5
• SMILES: [C@H](NC(=O)CC[C@H](N)C(=O)O)(CSC1=C(O)C(=CC(=C1)O)C(C)(C)C)C(=O)NCC(=O)O
• InChI: 1S/C20H29N3O8S/c1-20(2,3)11-6-10(24)7-14(17(11)28)32-9-13(18(29)22-8-16(26)27)23-15(25)5-4-12(21)19(30)31/h6-7,12-13,24,28H,4-5,8-9,21H2,1-3H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t12-,13-/m0/s1
• InChIKey: RIXJAQXYSDPXNL-STQMWFEESA-N

Properties

• Density: 1.434g/cm³ (Cal.)
• Boiling point: 841.552°C at 760 mmHg (Cal.)
• Flash point: 462.754°C (Cal.)