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

C23H29NO5 — CID 59518137

IUPAC3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(O)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C23H29NO5/c1-2-3-4-5-6-21(29-20-13-11-19(25)12-14-20)17-7-9-18(10-8-17)23(28)24-16-15-22(26)27/h7-14,21,25H,2-6,15-16H2,1H3,(H,24,28)(H,26,27)
InChIKeyMGVLXIBGTVHBLI-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.69
Rot. Bonds12

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

3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid (PubChem CID 59518137) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
PubChem CID59518137
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(O)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C23H29NO5/c1-2-3-4-5-6-21(29-20-13-11-19(25)12-14-20)17-7-9-18(10-8-17)23(28)24-16-15-22(26)27/h7-14,21,25H,2-6,15-16H2,1H3,(H,24,28)(H,26,27)
InChIKeyMGVLXIBGTVHBLI-UHFFFAOYSA-N
XLogP4.69
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.69
H-Bond Donors ≤ 53
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-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
3-[[4-[1-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 59518085
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid
CID 11677925
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
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-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
N-decyl-4-hydroxybenzamide
CID 15277871

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid (CID 59518137) is 3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid is CCCCCCC(Oc1ccc(O)cc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid?
The InChIKey is MGVLXIBGTVHBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-2-3-4-5-6-21(29-20-13-11-19(25)12-14-20)17-7-9-18(10-8-17)23(28)24-16-15-22(26)27/h7-14,21,25H,2-6,15-16H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid?
3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid has a molecular weight of 399.49 g/mol, XLogP of 4.69, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59518137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).