8-(4-phenylbutanoylamino)octanoic acid

C18H27NO3 — CID 71129906

IUPAC8-(4-phenylbutanoylamino)octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)CCCc1ccccc1
InChIInChI=1S/C18H27NO3/c20-17(13-9-12-16-10-5-4-6-11-16)19-15-8-3-1-2-7-14-18(21)22/h4-6,10-11H,1-3,7-9,12-15H2,(H,19,20)(H,21,22)
InChIKeyQUUHDENQYLVWLE-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.55
Rot. Bonds12

About 8-(4-phenylbutanoylamino)octanoic acid

8-(4-phenylbutanoylamino)octanoic acid (PubChem CID 71129906) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 8-(4-phenylbutanoylamino)octanoic acid.

Molecular Properties

Compound Name8-(4-phenylbutanoylamino)octanoic acid
PubChem CID71129906
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name8-(4-phenylbutanoylamino)octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)CCCc1ccccc1
InChIInChI=1S/C18H27NO3/c20-17(13-9-12-16-10-5-4-6-11-16)19-15-8-3-1-2-7-14-18(21)22/h4-6,10-11H,1-3,7-9,12-15H2,(H,19,20)(H,21,22)
InChIKeyQUUHDENQYLVWLE-UHFFFAOYSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
N-(4-phenylbutyl)hexanamide
CID 4985988
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
15-phenylpentadecanoic acid
CID 2737151
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
6-hydroxy-6-methyl-N-(7-phenylheptyl)heptanamide
CID 154978899
4-[4-(4-propylphenyl)butanoylamino]butanoic acid
CID 82224500
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762

Frequently Asked Questions

What is the IUPAC name of 8-(4-phenylbutanoylamino)octanoic acid?
The IUPAC name of 8-(4-phenylbutanoylamino)octanoic acid (CID 71129906) is 8-(4-phenylbutanoylamino)octanoic acid.
What is the SMILES notation for 8-(4-phenylbutanoylamino)octanoic acid?
The canonical SMILES for 8-(4-phenylbutanoylamino)octanoic acid is O=C(O)CCCCCCCNC(=O)CCCc1ccccc1.
What is the InChIKey of 8-(4-phenylbutanoylamino)octanoic acid?
The InChIKey is QUUHDENQYLVWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c20-17(13-9-12-16-10-5-4-6-11-16)19-15-8-3-1-2-7-14-18(21)22/h4-6,10-11H,1-3,7-9,12-15H2,(H,19,20)(H,21,22).
What are the key properties of 8-(4-phenylbutanoylamino)octanoic acid?
8-(4-phenylbutanoylamino)octanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenylbutanoylamino)octanoic acid is sourced from PubChem (CID 71129906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).