(2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl](2H3)methylamino}ethyl)phenyl]formamide

• ChemBase ID: 173511
• Molecular Formular: C24H30N2O8
• Molecular Mass: 474.5036
• Monoisotopic Mass: 474.20021593
• SMILES: c1c(c(cc(c1)C(CN(C(Cc1ccc(cc1)OC)C)C)O)NC=O)O.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.O=CNc1cc(ccc1O)C(CN(C(Cc1ccc(cc1)OC)C)C)O
• InChI: InChI=1S/C20H26N2O4.C4H4O4/c1-14(10-15-4-7-17(26-3)8-5-15)22(2)12-20(25)16-6-9-19(24)18(11-16)21-13-23;5-3(6)1-2-4(7)8/h4-9,11,13-14,20,24-25H,10,12H2,1-3H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: IECWPBVJPVCKJS-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl](^2H₃)methylamino}ethyl)phenyl]formamide
• IUPAC Traditional name: N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl](^2H₃)methylamino}ethyl)phenyl]formamide; fumaric acid
• Synonyms: N-[2-Hydroxy-5-[1-hydroxy-2-[methyl-d3[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formamide (2E)-2-Butenedioate Salt; N-Methyl Formoterol-d3 Fumarate(Mixture of Diastereomers)

Database IDs

• PubChem SID: 164229421
• PubChem CID: 71750275

CALCULATED PROPERTIES

• Acid pKa: 8.521721
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8679894
• LogD (pH = 7.4): 0.56349975
• Log P: 1.5069671
• Molar Refractivity: 103.1662 cm^3
• Polarizability: 39.194363 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M295952

Labelled N-Methyl Formoterol fumarate. N-Methyl Formoterol fumarate is an impurity of Formoterol fumarate dihydrate (F693400).