(2S)-2-Amino-5-[[(2R)-3-(3-Bromo-2,5-Dihydroxyphenyl)Sulfanyl-1-(Carboxymethylamino)-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 114865-64-4]

Identification

• Name: (2S)-2-Amino-5-[[(2R)-3-(3-Bromo-2,5-Dihydroxyphenyl)Sulfanyl-1-(Carboxymethylamino)-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (2S)-2-Amino-5-[[(1R)-1-[(3-Bromo-2,5-Dihydroxy-Phenyl)Sulfanylmethyl]-2-(Carboxymethylamino)-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; (2S)-2-Amino-5-[[(1R)-1-[[(3-Bromo-2,5-Dihydroxyphenyl)Thio]Methyl]-2-(Carboxymethylamino)-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (2S)-2-Amino-5-[[(1R)-1-[[(3-Bromo-2,5-Dihydroxy-Phenyl)Thio]Methyl]-2-(Carboxymethylamino)-2-Keto-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₁₆H₂₀BrN₃O₈S
• Molecular Weight: 494.31
• CAS Registry Number: 114865-64-4
• SMILES: [C@H](NC(=O)CC[C@H](N)C(=O)O)(CSC1=C(O)C(=CC(=C1)O)Br)C(=O)NCC(=O)O
• InChI: 1S/C16H20BrN3O8S/c17-8-3-7(21)4-11(14(8)25)29-6-10(15(26)19-5-13(23)24)20-12(22)2-1-9(18)16(27)28/h3-4,9-10,21,25H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)/t9-,10-/m0/s1
• InChIKey: QSJZDQPQNVINPC-UWVGGRQHSA-N

Properties

• Density: 1.784g/cm³ (Cal.)
• Boiling point: 867.328°C at 760 mmHg (Cal.)
• Flash point: 478.343°C (Cal.)