6-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid

• ChemBase ID: 103376
• Molecular Formular: C25H40N2O6S
• Molecular Mass: 496.6599
• Monoisotopic Mass: 496.26070801
• SMILES: CCCCC/C=C/C/C=C/C=C/C=C/C(SCC(N)C(=O)NCC(=O)O)C(O)CCCC(=O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/C=C/C=C/C(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N
• InChI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)
• InChIKey: YEESKJGWJFYOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• IUPAC Traditional name: 6-{[2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• Synonyms: LEUKOTRIENE D4

Database IDs

• CAS Number: 73836-78-9
• PubChem SID: 162103124
• PubChem CID: 5353717

CALCULATED PROPERTIES

• Acid pKa: 3.2901797
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.29961765
• LogD (pH = 7.4): -2.1007082
• Log P: 0.76293856
• Molar Refractivity: 140.4232 cm^3
• Polarizability: 53.268963 Å^3
• Polar Surface Area: 149.95 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light
• RTECS: MB9143000

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02151550

Supplied in 50 μg/ml methanol/ammonium acetate buffer, pH 5.6
Purity: 97%