2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid

C27H37NO7 — CID 22232397

IUPAC2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1cccc(C)c1
InChIInChI=1S/C27H37NO7/c1-4-16-32-17-7-14-28(27(31)35-24-9-6-8-21(3)19-24)15-18-34-23-12-10-22(11-13-23)20-25(26(29)30)33-5-2/h6,8-13,19,25H,4-5,7,14-18,20H2,1-3H3,(H,29,30)
InChIKeyGEJQCXSLDKHLCQ-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.72
Rot. Bonds16

About 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232397) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22232397
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1cccc(C)c1
InChIInChI=1S/C27H37NO7/c1-4-16-32-17-7-14-28(27(31)35-24-9-6-8-21(3)19-24)15-18-34-23-12-10-22(11-13-23)20-25(26(29)30)33-5-2/h6,8-13,19,25H,4-5,7,14-18,20H2,1-3H3,(H,29,30)
InChIKeyGEJQCXSLDKHLCQ-UHFFFAOYSA-N
XLogP4.72
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.72
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-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231907
2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22231598
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-[(2-methoxy-5-methylphenoxy)carbonyl-(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234213
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231049
3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232193
3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233791
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229718

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22232397) is 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCCOCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1cccc(C)c1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is GEJQCXSLDKHLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO7/c1-4-16-32-17-7-14-28(27(31)35-24-9-6-8-21(3)19-24)15-18-34-23-12-10-22(11-13-23)20-25(26(29)30)33-5-2/h6,8-13,19,25H,4-5,7,14-18,20H2,1-3H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 487.59 g/mol, XLogP of 4.72, 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-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).