2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid

C26H30FN3O4S — CID 10311296

IUPAC2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(CC(NCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C26H30FN3O4S/c1-18-23(29-26(35-18)30-11-14-33-15-12-30)10-13-34-22-8-4-19(5-9-22)16-24(25(31)32)28-17-20-2-6-21(27)7-3-20/h2-9,24,28H,10-17H2,1H3,(H,31,32)
InChIKeyWNLFLCDKEQPAII-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.83
Rot. Bonds11

About 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid

2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10311296) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID10311296
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(CC(NCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C26H30FN3O4S/c1-18-23(29-26(35-18)30-11-14-33-15-12-30)10-13-34-22-8-4-19(5-9-22)16-24(25(31)32)28-17-20-2-6-21(27)7-3-20/h2-9,24,28H,10-17H2,1H3,(H,31,32)
InChIKeyWNLFLCDKEQPAII-UHFFFAOYSA-N
XLogP3.83
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (CID 10311296) is 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1sc(N2CCOCC2)nc1CCOc1ccc(CC(NCc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is WNLFLCDKEQPAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-18-23(29-26(35-18)30-11-14-33-15-12-30)10-13-34-22-8-4-19(5-9-22)16-24(25(31)32)28-17-20-2-6-21(27)7-3-20/h2-9,24,28H,10-17H2,1H3,(H,31,32).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 499.61 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10311296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).