(2E)-4-{[(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl]oxy}-4-oxobut-2-enoic acid

• ChemBase ID: 163124
• Molecular Formular: C17H26N4O6S
• Molecular Mass: 414.47654
• Monoisotopic Mass: 414.15730557
• SMILES: c1(c(nsn1)OC[C@H](CNC(C)(C)C)OC(=O)/C=C/C(=O)O)N1CCOCC1
• Canonical SMILES: O=C(O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C)/C=C/C(=O)O
• InChI: InChI=1S/C17H26N4O6S/c1-17(2,3)18-10-12(27-14(24)5-4-13(22)23)11-26-16-15(19-28-20-16)21-6-8-25-9-7-21/h4-5,12,18H,6-11H2,1-3H3,(H,22,23)/b5-4+/t12-/m0/s1
• InChIKey: MGIAXRFZDNBKRF-ITKZLYELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-{[(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl]oxy}-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-{[(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-yl]oxy}-4-oxobut-2-enoic acid
• Synonyms: (2S)-(2E)-2-Butenedioic Acid 1-[1-[[(1,1-Dimethylethyl)amino]methyl]-2-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]ethyl] Ester; (2E)-2-Butenedioic Acid (S)-(-)-Timolol Ester

Database IDs

• PubChem SID: 162257259
• PubChem CID: 71314321

CALCULATED PROPERTIES

• Acid pKa: 2.29109
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.27916747
• LogD (pH = 7.4): -0.28395107
• Log P: -0.27915385
• Molar Refractivity: 105.0348 cm^3
• Polarizability: 39.408245 Å^3
• Polar Surface Area: 123.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B689985

(2E)-2-Butenedioic Acid (S)-(-)-Timolol Ester is an impurity of (S)-(-)-Timolol (T443710). S-Timolol impurity E.