3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid

C29H33NO5 — CID 67485301

IUPAC3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCCCCCOc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H33NO5/c31-28(32)19-20-30-29(33)25-13-11-23(12-14-25)8-4-1-2-7-21-34-26-15-17-27(18-16-26)35-22-24-9-5-3-6-10-24/h3,5-6,9-18H,1-2,4,7-8,19-22H2,(H,30,33)(H,31,32)
InChIKeyXYVWPGLVPDPVCM-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.65
Rot. Bonds15

About 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid

3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid (PubChem CID 67485301) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
PubChem CID67485301
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCCCCCOc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H33NO5/c31-28(32)19-20-30-29(33)25-13-11-23(12-14-25)8-4-1-2-7-21-34-26-15-17-27(18-16-26)35-22-24-9-5-3-6-10-24/h3,5-6,9-18H,1-2,4,7-8,19-22H2,(H,30,33)(H,31,32)
InChIKeyXYVWPGLVPDPVCM-UHFFFAOYSA-N
XLogP5.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 67485973
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
3,5-dihydroxy-N-[2-[4-(5-phenylpentoxy)phenyl]ethyl]benzamide
CID 66689343
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
4-(acetamidomethyl)-N-[4-(4-phenylmethoxyphenoxy)butyl]benzamide
CID 24672965
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid
CID 10157665

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid (CID 67485301) is 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CCCCCCOc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid?
The InChIKey is XYVWPGLVPDPVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c31-28(32)19-20-30-29(33)25-13-11-23(12-14-25)8-4-1-2-7-21-34-26-15-17-27(18-16-26)35-22-24-9-5-3-6-10-24/h3,5-6,9-18H,1-2,4,7-8,19-22H2,(H,30,33)(H,31,32).
What are the key properties of 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid?
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.65, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67485301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).