(2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxy-3-methylphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

• ChemBase ID: 173512
• Molecular Formular: C24H30N2O8
• Molecular Mass: 474.5036
• Monoisotopic Mass: 474.20021593
• SMILES: c1c(c(cc(c1)C(CNC(Cc1ccc(c(c1)C)OC)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(CNC(Cc1ccc(c(c1)C)OC)C)O
• InChI: InChI=1S/C20H26N2O4.C4H4O4/c1-13-8-15(4-7-20(13)26-3)9-14(2)21-11-19(25)16-5-6-18(24)17(10-16)22-12-23;5-3(6)1-2-4(7)8/h4-8,10,12,14,19,21,24-25H,9,11H2,1-3H3,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: JFGXWOVNCXMUIN-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxy-3-methylphenyl)propan-2-yl]amino}ethyl)phenyl]formamide
• IUPAC Traditional name: N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxy-3-methylphenyl)propan-2-yl]amino}ethyl)phenyl]formamide; fumaric acid
• Synonyms: N-[2-Hydroxy-5-[1-hydroxy-2-[[2-(4-methoxy-3-methylphenyl)-1-methylethyl]amino]ethyl]phenyl]formamide (2E)-2-Butenedioate Salt; 3-Methyl Formoterol Fumarate(Mixture of Diastereomers)

Database IDs

• PubChem SID: 164229422
• PubChem CID: 71750277

CALCULATED PROPERTIES

• Acid pKa: 8.609276
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.5898715
• LogD (pH = 7.4): 0.53803045
• Log P: 1.5595812
• Molar Refractivity: 102.9127 cm^3
• Polarizability: 39.118523 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M295960

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