2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C33H41NO7 — CID 22231049

IUPAC2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Oc2c(C)cc(C)cc2C)cc1)C(=O)O
InChIInChI=1S/C33H41NO7/c1-5-39-30(32(35)36)22-27-12-14-29(15-13-27)40-19-17-34(16-9-18-38-23-28-10-7-6-8-11-28)33(37)41-31-25(3)20-24(2)21-26(31)4/h6-8,10-15,20-21,30H,5,9,16-19,22-23H2,1-4H3,(H,35,36)
InChIKeyLZYYPWQMLJWUOM-UHFFFAOYSA-N
MW563.69 g/mol
LogP6.13
Rot. Bonds16

About 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22231049) has the molecular formula C33H41NO7 and a molecular weight of 563.69 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
PubChem CID22231049
Molecular FormulaC33H41NO7
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Oc2c(C)cc(C)cc2C)cc1)C(=O)O
InChIInChI=1S/C33H41NO7/c1-5-39-30(32(35)36)22-27-12-14-29(15-13-27)40-19-17-34(16-9-18-38-23-28-10-7-6-8-11-28)33(37)41-31-25(3)20-24(2)21-26(31)4/h6-8,10-15,20-21,30H,5,9,16-19,22-23H2,1-4H3,(H,35,36)
InChIKeyLZYYPWQMLJWUOM-UHFFFAOYSA-N
XLogP6.13
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.13
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-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232306
2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231150
3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234381
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233021
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229917
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229551
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232073
2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234057
2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232397
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230155

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22231049) is 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Oc2c(C)cc(C)cc2C)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is LZYYPWQMLJWUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO7/c1-5-39-30(32(35)36)22-27-12-14-29(15-13-27)40-19-17-34(16-9-18-38-23-28-10-7-6-8-11-28)33(37)41-31-25(3)20-24(2)21-26(31)4/h6-8,10-15,20-21,30H,5,9,16-19,22-23H2,1-4H3,(H,35,36).
What are the key properties of 2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 563.69 g/mol, XLogP of 6.13, 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-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).