2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid

C34H52N2O5 — CID 68793705

IUPAC2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C(=O)O
InChIInChI=1S/C34H52N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(37)36-30(34(38)39)23-28-19-21-29(22-20-28)41-25-31-27(3)33(40-4)26(2)24-35-31/h19-22,24,30H,5-18,23,25H2,1-4H3,(H,36,37)(H,38,39)
InChIKeySIBFWJAGVFXZAD-UHFFFAOYSA-N
MW568.80 g/mol
LogP7.88
Rot. Bonds22

About 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid

2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid (PubChem CID 68793705) has the molecular formula C34H52N2O5 and a molecular weight of 568.80 g/mol. Its IUPAC name is 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid
PubChem CID68793705
Molecular FormulaC34H52N2O5
Molecular Weight568.80 g/mol
Exact Mass568.39
IUPAC Name2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C(=O)O
InChIInChI=1S/C34H52N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(37)36-30(34(38)39)23-28-19-21-29(22-20-28)41-25-31-27(3)33(40-4)26(2)24-35-31/h19-22,24,30H,5-18,23,25H2,1-4H3,(H,36,37)(H,38,39)
InChIKeySIBFWJAGVFXZAD-UHFFFAOYSA-N
XLogP7.88
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid
CID 89304942
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
[(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid
CID 10349530
[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium
CID 91933702
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium
CID 91933701
CID 160842704
CID 160842704
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 167578910

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid (CID 68793705) is 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid is CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C(=O)O.
What is the InChIKey of 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
The InChIKey is SIBFWJAGVFXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(37)36-30(34(38)39)23-28-19-21-29(22-20-28)41-25-31-27(3)33(40-4)26(2)24-35-31/h19-22,24,30H,5-18,23,25H2,1-4H3,(H,36,37)(H,38,39).
What are the key properties of 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid?
2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid has a molecular weight of 568.80 g/mol, XLogP of 7.88, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68793705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).