2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid

C26H35NO8 — CID 22232309

IUPAC2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)OCCOC)cc1)C(=O)O
InChIInChI=1S/C26H35NO8/c1-3-32-24(25(28)29)20-21-10-12-23(13-11-21)34-17-15-27(26(30)35-19-18-31-2)14-7-16-33-22-8-5-4-6-9-22/h4-6,8-13,24H,3,7,14-20H2,1-2H3,(H,28,29)
InChIKeyZRQGEALBJCSKFX-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.65
Rot. Bonds17

About 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232309) has the molecular formula C26H35NO8 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22232309
Molecular FormulaC26H35NO8
Molecular Weight489.57 g/mol
Exact Mass489.24
IUPAC Name2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)OCCOC)cc1)C(=O)O
InChIInChI=1S/C26H35NO8/c1-3-32-24(25(28)29)20-21-10-12-23(13-11-21)34-17-15-27(26(30)35-19-18-31-2)14-7-16-33-22-8-5-4-6-9-22/h4-6,8-13,24H,3,7,14-20H2,1-2H3,(H,28,29)
InChIKeyZRQGEALBJCSKFX-UHFFFAOYSA-N
XLogP3.65
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22230307
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
CID 22230473
3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233409
2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232785
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
CID 22234135
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232073
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22232309) is 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)OCCOC)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is ZRQGEALBJCSKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO8/c1-3-32-24(25(28)29)20-21-10-12-23(13-11-21)34-17-15-27(26(30)35-19-18-31-2)14-7-16-33-22-8-5-4-6-9-22/h4-6,8-13,24H,3,7,14-20H2,1-2H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 489.57 g/mol, XLogP of 3.65, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).