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

C22H27NO4 — CID 11501554

IUPAC3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
SMILESCCCCCC(Oc1ccccc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-2-3-5-10-20(27-19-8-6-4-7-9-19)17-11-13-18(14-12-17)22(26)23-16-15-21(24)25/h4,6-9,11-14,20H,2-3,5,10,15-16H2,1H3,(H,23,26)(H,24,25)
InChIKeyFSCXKJYQCZNQKZ-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.59
Rot. Bonds11

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

3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid (PubChem CID 11501554) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
PubChem CID11501554
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
SMILESCCCCCC(Oc1ccccc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-2-3-5-10-20(27-19-8-6-4-7-9-19)17-11-13-18(14-12-17)22(26)23-16-15-21(24)25/h4,6-9,11-14,20H,2-3,5,10,15-16H2,1H3,(H,23,26)(H,24,25)
InChIKeyFSCXKJYQCZNQKZ-UHFFFAOYSA-N
XLogP4.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518137
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
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
4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide
CID 67153608
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid
CID 11677925
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
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid
CID 57396925

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid (CID 11501554) is 3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid is CCCCCC(Oc1ccccc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid?
The InChIKey is FSCXKJYQCZNQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-3-5-10-20(27-19-8-6-4-7-9-19)17-11-13-18(14-12-17)22(26)23-16-15-21(24)25/h4,6-9,11-14,20H,2-3,5,10,15-16H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid?
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid has a molecular weight of 369.46 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 11501554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).