2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C25H33NO7 — CID 22232785

IUPAC2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCOc2ccccc2)C(=O)OC(C)C)cc1)C(=O)O
InChIInChI=1S/C25H33NO7/c1-4-30-23(24(27)28)18-20-10-12-22(13-11-20)32-17-15-26(25(29)33-19(2)3)14-16-31-21-8-6-5-7-9-21/h5-13,19,23H,4,14-18H2,1-3H3,(H,27,28)
InChIKeyDWKWIGDEGGOKTD-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.02
Rot. Bonds14

About 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232785) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22232785
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCOc2ccccc2)C(=O)OC(C)C)cc1)C(=O)O
InChIInChI=1S/C25H33NO7/c1-4-30-23(24(27)28)18-20-10-12-22(13-11-20)32-17-15-26(25(29)33-19(2)3)14-16-31-21-8-6-5-7-9-21/h5-13,19,23H,4,14-18H2,1-3H3,(H,27,28)
InChIKeyDWKWIGDEGGOKTD-UHFFFAOYSA-N
XLogP4.02
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233409
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propan-2-yloxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22234511
3-[4-[2-[2-butylsulfanylethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233185
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232309
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180
3-[4-[2-[butan-2-yloxycarbonyl(2-butoxyethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234136
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
3-[4-[2-[2-butoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 22233870
3-[4-[2-[butan-2-ylcarbamoyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232747
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22232785) is 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOc2ccccc2)C(=O)OC(C)C)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is DWKWIGDEGGOKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7/c1-4-30-23(24(27)28)18-20-10-12-22(13-11-20)32-17-15-26(25(29)33-19(2)3)14-16-31-21-8-6-5-7-9-21/h5-13,19,23H,4,14-18H2,1-3H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 459.54 g/mol, XLogP of 4.02, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).