3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid

C29H41NO5 — CID 67485973

IUPAC3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
SMILESCC(C)CCCOc1ccc(OCCCCCCCc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C29H41NO5/c1-23(2)9-8-22-35-27-17-15-26(16-18-27)34-21-7-5-3-4-6-10-24-11-13-25(14-12-24)29(33)30-20-19-28(31)32/h11-18,23H,3-10,19-22H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyZYDXBDXWLSKTOO-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.28
Rot. Bonds18

About 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid

3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid (PubChem CID 67485973) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
PubChem CID67485973
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
SMILESCC(C)CCCOc1ccc(OCCCCCCCc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C29H41NO5/c1-23(2)9-8-22-35-27-17-15-26(16-18-27)34-21-7-5-3-4-6-10-24-11-13-25(14-12-24)29(33)30-20-19-28(31)32/h11-18,23H,3-10,19-22H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyZYDXBDXWLSKTOO-UHFFFAOYSA-N
XLogP6.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.28
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-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
CID 139715406
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
3-[[4-[1-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 59518085
(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid
CID 162957734
N-(3-hydroxypropyl)-4-(16-methylheptadecoxy)benzamide
CID 139715444
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid (CID 67485973) is 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid is CC(C)CCCOc1ccc(OCCCCCCCc2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid?
The InChIKey is ZYDXBDXWLSKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO5/c1-23(2)9-8-22-35-27-17-15-26(16-18-27)34-21-7-5-3-4-6-10-24-11-13-25(14-12-24)29(33)30-20-19-28(31)32/h11-18,23H,3-10,19-22H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid?
3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 483.65 g/mol, XLogP of 6.28, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67485973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).