tert-butyl N-(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate

• ChemBase ID: 163168
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: c1(scc(n1)CC(=O)Nc1ccc(cc1)CCN(C[C@H](O)c1ccccc1)C(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(Cc1csc(n1)N)Nc1ccc(cc1)CCN(C(=O)OC(C)(C)C)C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C26H32N4O4S/c1-26(2,3)34-25(33)30(16-22(31)19-7-5-4-6-8-19)14-13-18-9-11-20(12-10-18)28-23(32)15-21-17-35-24(27)29-21/h4-12,17,22,31H,13-16H2,1-3H3,(H2,27,29)(H,28,32)/t22-/m0/s1
• InChIKey: FVQURKCOFMEJLM-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
• IUPAC Traditional name: tert-butyl N-(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
• Synonyms: 2-Amino-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]N-tert-butoxycarbonylamino]ethyl]phenyl]-4-thiazoleacetamide; (2R)-2-(2-Aminothiazol-4-yl)-4'-[2-[(2-hydroxy-2-phenylethyl)N-tert-butoxycarbonylamino]ethyl]acetic Acid Anilide; N-tert-Butoxycarbonyl Mirabegron

Database IDs

• PubChem SID: 162257303
• PubChem CID: 71314339

CALCULATED PROPERTIES

• Acid pKa: 13.678014
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.1277275
• LogD (pH = 7.4): 4.1690493
• Log P: 4.1696043
• Molar Refractivity: 138.2262 cm^3
• Polarizability: 52.40811 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B690220

Protected Mirabegron.