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

C26H35NO7 — CID 22231068

IUPAC2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCOC(=O)N(CCCOc1ccccc1)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C26H35NO7/c1-3-17-34-26(30)27(15-8-18-32-22-9-6-5-7-10-22)16-19-33-23-13-11-21(12-14-23)20-24(25(28)29)31-4-2/h5-7,9-14,24H,3-4,8,15-20H2,1-2H3,(H,28,29)
InChIKeyUFXXBDFPZVUQTP-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.42
Rot. Bonds16

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

2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231068) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22231068
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCOC(=O)N(CCCOc1ccccc1)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C26H35NO7/c1-3-17-34-26(30)27(15-8-18-32-22-9-6-5-7-10-22)16-19-33-23-13-11-21(12-14-23)20-24(25(28)29)31-4-2/h5-7,9-14,24H,3-4,8,15-20H2,1-2H3,(H,28,29)
InChIKeyUFXXBDFPZVUQTP-UHFFFAOYSA-N
XLogP4.42
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22232901
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-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
3-[4-[2-[butan-2-yloxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233409
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22233496
2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232785
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22231068) is 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCCOC(=O)N(CCCOc1ccccc1)CCOc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is UFXXBDFPZVUQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO7/c1-3-17-34-26(30)27(15-8-18-32-22-9-6-5-7-10-22)16-19-33-23-13-11-21(12-14-23)20-24(25(28)29)31-4-2/h5-7,9-14,24H,3-4,8,15-20H2,1-2H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 4.42, 16 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-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).