3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid

C26H33NO6 — CID 54119134

IUPAC3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
SMILESCOc1ccc(C=CCCCCOc2ccc(NC(=O)CCCO)cc2CCC(=O)O)cc1
InChIInChI=1S/C26H33NO6/c1-32-23-13-9-20(10-14-23)7-4-2-3-5-18-33-24-15-12-22(27-25(29)8-6-17-28)19-21(24)11-16-26(30)31/h4,7,9-10,12-15,19,28H,2-3,5-6,8,11,16-18H2,1H3,(H,27,29)(H,30,31)
InChIKeyNMKCMGBVXBOPKD-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.69
Rot. Bonds15

About 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid

3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (PubChem CID 54119134) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
PubChem CID54119134
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
SMILESCOc1ccc(C=CCCCCOc2ccc(NC(=O)CCCO)cc2CCC(=O)O)cc1
InChIInChI=1S/C26H33NO6/c1-32-23-13-9-20(10-14-23)7-4-2-3-5-18-33-24-15-12-22(27-25(29)8-6-17-28)19-21(24)11-16-26(30)31/h4,7,9-10,12-15,19,28H,2-3,5-6,8,11,16-18H2,1H3,(H,27,29)(H,30,31)
InChIKeyNMKCMGBVXBOPKD-UHFFFAOYSA-N
XLogP4.69
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598031
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 15435855
3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598021
3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598069
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid
CID 19911630
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 19598037
3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid
CID 19957444
4-hydroxy-N-(6-methoxynaphthalen-2-yl)butanamide
CID 115162836
3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598038
3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598025
5-(2-carboxyethyl)-6-[6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid
CID 3083433

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (CID 54119134) is 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is COc1ccc(C=CCCCCOc2ccc(NC(=O)CCCO)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
The InChIKey is NMKCMGBVXBOPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-32-23-13-9-20(10-14-23)7-4-2-3-5-18-33-24-15-12-22(27-25(29)8-6-17-28)19-21(24)11-16-26(30)31/h4,7,9-10,12-15,19,28H,2-3,5-6,8,11,16-18H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?
3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid has a molecular weight of 455.55 g/mol, XLogP of 4.69, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 54119134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).