3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid

C28H39NO5 — CID 59518046

IUPAC3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(OCCCCC)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H39NO5/c1-3-5-7-8-10-26(34-25-17-15-24(16-18-25)33-21-9-6-4-2)22-11-13-23(14-12-22)28(32)29-20-19-27(30)31/h11-18,26H,3-10,19-21H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyLYMSWYYRHDBEDT-UHFFFAOYSA-N
MW469.62 g/mol
LogP6.55
Rot. Bonds17

About 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid (PubChem CID 59518046) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
PubChem CID59518046
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Name3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(OCCCCC)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H39NO5/c1-3-5-7-8-10-26(34-25-17-15-24(16-18-25)33-21-9-6-4-2)22-11-13-23(14-12-22)28(32)29-20-19-27(30)31/h11-18,26H,3-10,19-21H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyLYMSWYYRHDBEDT-UHFFFAOYSA-N
XLogP6.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[1-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 59518085
3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518137
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
CID 139715406
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid
CID 11677925
4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide
CID 67153608
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid (CID 59518046) is 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid is CCCCCCC(Oc1ccc(OCCCCC)cc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid?
The InChIKey is LYMSWYYRHDBEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5/c1-3-5-7-8-10-26(34-25-17-15-24(16-18-25)33-21-9-6-4-2)22-11-13-23(14-12-22)28(32)29-20-19-27(30)31/h11-18,26H,3-10,19-21H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid?
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid has a molecular weight of 469.62 g/mol, XLogP of 6.55, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59518046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).