3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid

C28H32N2O5 — CID 11698600

IUPAC3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
SMILESCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(OC)cc2)nc1
InChIInChI=1S/C28H32N2O5/c1-3-4-5-6-26(22-11-16-25(30-19-22)20-7-12-23(34-2)13-8-20)35-24-14-9-21(10-15-24)28(33)29-18-17-27(31)32/h7-16,19,26H,3-6,17-18H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyHJFPKGVLHDLAQC-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.66
Rot. Bonds13

About 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid

3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid (PubChem CID 11698600) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
PubChem CID11698600
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
SMILESCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(OC)cc2)nc1
InChIInChI=1S/C28H32N2O5/c1-3-4-5-6-26(22-11-16-25(30-19-22)20-7-12-23(34-2)13-8-20)35-24-14-9-21(10-15-24)28(33)29-18-17-27(31)32/h7-16,19,26H,3-6,17-18H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyHJFPKGVLHDLAQC-UHFFFAOYSA-N
XLogP5.66
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518137
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
3-[[4-[1-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 59518085
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
CID 67375362
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid (CID 11698600) is 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid is CCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(OC)cc2)nc1.
What is the InChIKey of 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?
The InChIKey is HJFPKGVLHDLAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-3-4-5-6-26(22-11-16-25(30-19-22)20-7-12-23(34-2)13-8-20)35-24-14-9-21(10-15-24)28(33)29-18-17-27(31)32/h7-16,19,26H,3-6,17-18H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11698600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).