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

C25H33NO7 — CID 22230787

IUPAC2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(=O)N(CCCOc1ccccc1)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C25H33NO7/c1-3-30-23(24(27)28)19-20-11-13-22(14-12-20)33-18-16-26(25(29)31-4-2)15-8-17-32-21-9-6-5-7-10-21/h5-7,9-14,23H,3-4,8,15-19H2,1-2H3,(H,27,28)
InChIKeyYBDSSQVNVHTELT-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.03
Rot. Bonds15

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

2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230787) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22230787
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(=O)N(CCCOc1ccccc1)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C25H33NO7/c1-3-30-23(24(27)28)19-20-11-13-22(14-12-20)33-18-16-26(25(29)31-4-2)15-8-17-32-21-9-6-5-7-10-21/h5-7,9-14,23H,3-4,8,15-19H2,1-2H3,(H,27,28)
InChIKeyYBDSSQVNVHTELT-UHFFFAOYSA-N
XLogP4.03
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.03
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-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232309
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
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
(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
3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232921
2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232785
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233021
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22230787) is 2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCOC(=O)N(CCCOc1ccccc1)CCOc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is YBDSSQVNVHTELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7/c1-3-30-23(24(27)28)19-20-11-13-22(14-12-20)33-18-16-26(25(29)31-4-2)15-8-17-32-21-9-6-5-7-10-21/h5-7,9-14,23H,3-4,8,15-19H2,1-2H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 459.54 g/mol, XLogP of 4.03, 15 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-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).