3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid

C28H47NO4 — CID 139715406

IUPAC3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCOc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H47NO4/c1-24(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-33-26-19-17-25(18-20-26)28(32)29-22-21-27(30)31/h17-20,24H,3-16,21-23H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyPRSUMLBPZPUNGC-UHFFFAOYSA-N
MW461.69 g/mol
LogP7.39
Rot. Bonds21

About 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid

3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid (PubChem CID 139715406) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
PubChem CID139715406
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Name3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCOc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H47NO4/c1-24(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-33-26-19-17-25(18-20-26)28(32)29-22-21-27(30)31/h17-20,24H,3-16,21-23H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyPRSUMLBPZPUNGC-UHFFFAOYSA-N
XLogP7.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 57.39
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-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 67485973
N-(3-hydroxypropyl)-4-(16-methylheptadecoxy)benzamide
CID 139715444
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
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
N-(3-hydroxypropyl)-4-(3-methylbutoxy)benzamide
CID 78796548
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
N-[2-(ethylamino)ethyl]-4-(3-methylbutoxy)benzamide
CID 119507309
4-(2-methylpropoxy)-N-[8-[[4-(2-methylpropoxy)benzoyl]amino]octyl]benzamide
CID 17233376
4-(4-methylpentoxy)benzoic acid
CID 22645282

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid (CID 139715406) is 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid is CC(C)CCCCCCCCCCCCCCCOc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid?
The InChIKey is PRSUMLBPZPUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO4/c1-24(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-33-26-19-17-25(18-20-26)28(32)29-22-21-27(30)31/h17-20,24H,3-16,21-23H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid?
3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid has a molecular weight of 461.69 g/mol, XLogP of 7.39, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 139715406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).