(2E)-but-2-enedioic acid; tert-butyl[(2R)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amine

• ChemBase ID: 263406
• Molecular Formular: C17H28N4O7S
• Molecular Mass: 432.49182
• Monoisotopic Mass: 432.16787026
• SMILES: c1(c(nsn1)OC[C@@H](CNC(C)(C)C)O)N1CCOCC1.C(=O)(/C=C/C(=O)O)O
• Canonical SMILES: O[C@@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m1./s1
• InChIKey: WLRMANUAADYWEA-DKMXUPDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; tert-butyl[(2R)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amine
• IUPAC Traditional name: (+)-timolol; fumaric acid
• Synonyms: (2E)-but-2-enedioic acid; tert-butyl[(2R)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amine

Database IDs

• MDL Number: MFCD09029234
• PubChem SID: 164319316
• PubChem CID: 45357167

CALCULATED PROPERTIES

• Acid pKa: 14.084203
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.86655
• LogD (pH = 7.4): -0.97262925
• Log P: 1.335706
• Molar Refractivity: 83.92 cm^3
• Polarizability: 31.508581 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%