7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid

C23H37NO4 — CID 22246986

IUPAC7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid
SMILESCCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)C(=O)CC)cc1
InChIInChI=1S/C23H37NO4/c1-3-5-8-11-21(25)20-15-13-19(14-16-20)18-24(22(26)4-2)17-10-7-6-9-12-23(27)28/h13-16,21,25H,3-12,17-18H2,1-2H3,(H,27,28)
InChIKeyPAQBQBPZWKGPEL-UHFFFAOYSA-N
MW391.55 g/mol
LogP5.07
Rot. Bonds15

About 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid

7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid (PubChem CID 22246986) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid
PubChem CID22246986
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid
SMILESCCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)C(=O)CC)cc1
InChIInChI=1S/C23H37NO4/c1-3-5-8-11-21(25)20-15-13-19(14-16-20)18-24(22(26)4-2)17-10-7-6-9-12-23(27)28/h13-16,21,25H,3-12,17-18H2,1-2H3,(H,27,28)
InChIKeyPAQBQBPZWKGPEL-UHFFFAOYSA-N
XLogP5.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid?
The IUPAC name of 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid (CID 22246986) is 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid.
What is the SMILES notation for 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid?
The canonical SMILES for 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid is CCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)C(=O)CC)cc1.
What is the InChIKey of 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid?
The InChIKey is PAQBQBPZWKGPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-3-5-8-11-21(25)20-15-13-19(14-16-20)18-24(22(26)4-2)17-10-7-6-9-12-23(27)28/h13-16,21,25H,3-12,17-18H2,1-2H3,(H,27,28).
What are the key properties of 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid?
7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid has a molecular weight of 391.55 g/mol, XLogP of 5.07, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1-hydroxyhexyl)phenyl]methyl-propanoylamino]heptanoic acid is sourced from PubChem (CID 22246986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).