3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid

C27H31NO6 — CID 71739591

IUPAC3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid
SMILESCOc1ccc(C(OCCNCCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H31NO6/c1-31-23-10-4-20(5-11-23)27(21-6-12-24(32-2)13-7-21,22-8-14-25(33-3)15-9-22)34-19-18-28-17-16-26(29)30/h4-15,28H,16-19H2,1-3H3,(H,29,30)
InChIKeyGCIWBLKRYTXLGU-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.09
Rot. Bonds13

About 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid

3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid (PubChem CID 71739591) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid
PubChem CID71739591
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid
SMILESCOc1ccc(C(OCCNCCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H31NO6/c1-31-23-10-4-20(5-11-23)27(21-6-12-24(32-2)13-7-21,22-8-14-25(33-3)15-9-22)34-19-18-28-17-16-26(29)30/h4-15,28H,16-19H2,1-3H3,(H,29,30)
InChIKeyGCIWBLKRYTXLGU-UHFFFAOYSA-N
XLogP4.09
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoate
CID 71739856
4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 18974823
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
3-[2-(4-ethoxyphenoxy)ethylamino]propanoic acid
CID 43386866
4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid
CID 146036636
6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid
CID 54451752
3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
CID 23121121
4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid
CID 53340297
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid
CID 19966360
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612

Frequently Asked Questions

What is the IUPAC name of 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid (CID 71739591) is 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid is COc1ccc(C(OCCNCCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid?
The InChIKey is GCIWBLKRYTXLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6/c1-31-23-10-4-20(5-11-23)27(21-6-12-24(32-2)13-7-21,22-8-14-25(33-3)15-9-22)34-19-18-28-17-16-26(29)30/h4-15,28H,16-19H2,1-3H3,(H,29,30).
What are the key properties of 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid?
3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid is sourced from PubChem (CID 71739591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).