2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C27H37NO6 — CID 22231907

IUPAC2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Oc2cccc(C)c2)cc1)C(=O)O
InChIInChI=1S/C27H37NO6/c1-5-32-25(26(29)30)19-22-11-13-23(14-12-22)33-17-16-28(15-7-8-20(2)3)27(31)34-24-10-6-9-21(4)18-24/h6,9-14,18,20,25H,5,7-8,15-17,19H2,1-4H3,(H,29,30)
InChIKeyXCNYDYVGKAMBCH-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.34
Rot. Bonds14

About 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22231907) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
PubChem CID22231907
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Oc2cccc(C)c2)cc1)C(=O)O
InChIInChI=1S/C27H37NO6/c1-5-32-25(26(29)30)19-22-11-13-23(14-12-22)33-17-16-28(15-7-8-20(2)3)27(31)34-24-10-6-9-21(4)18-24/h6,9-14,18,20,25H,5,7-8,15-17,19H2,1-4H3,(H,29,30)
InChIKeyXCNYDYVGKAMBCH-UHFFFAOYSA-N
XLogP5.34
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22231598
2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232397
2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenoxy)carbonyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22233412
2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231150
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-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid
CID 22232342
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232193
3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231436
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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22231907) is 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCC(C)C)C(=O)Oc2cccc(C)c2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is XCNYDYVGKAMBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6/c1-5-32-25(26(29)30)19-22-11-13-23(14-12-22)33-17-16-28(15-7-8-20(2)3)27(31)34-24-10-6-9-21(4)18-24/h6,9-14,18,20,25H,5,7-8,15-17,19H2,1-4H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 471.59 g/mol, XLogP of 5.34, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[4-methylpentyl-(3-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).