2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid

C26H35FN2O5 — CID 22229560

IUPAC2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Nc2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C26H35FN2O5/c1-4-33-24(25(30)31)18-20-11-13-21(14-12-20)34-17-16-29(15-7-8-19(2)3)26(32)28-23-10-6-5-9-22(23)27/h5-6,9-14,19,24H,4,7-8,15-18H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyJFTWNHRTTBDOCL-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.21
Rot. Bonds14

About 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229560) has the molecular formula C26H35FN2O5 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22229560
Molecular FormulaC26H35FN2O5
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Nc2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C26H35FN2O5/c1-4-33-24(25(30)31)18-20-11-13-21(14-12-20)34-17-16-29(15-7-8-19(2)3)26(32)28-23-10-6-5-9-22(23)27/h5-6,9-14,19,24H,4,7-8,15-18H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyJFTWNHRTTBDOCL-UHFFFAOYSA-N
XLogP5.21
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid (CID 22229560) is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Nc2ccccc2F)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is JFTWNHRTTBDOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O5/c1-4-33-24(25(30)31)18-20-11-13-21(14-12-20)34-17-16-29(15-7-8-19(2)3)26(32)28-23-10-6-5-9-22(23)27/h5-6,9-14,19,24H,4,7-8,15-18H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 474.57 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).