5-(3-phenylbutylamino)pentanoic acid

C15H23NO2 — CID 103250693

IUPAC5-(3-phenylbutylamino)pentanoic acid
SMILESCC(CCNCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C15H23NO2/c1-13(14-7-3-2-4-8-14)10-12-16-11-6-5-9-15(17)18/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,17,18)
InChIKeyXYWZMWKAHQHKKP-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.02
Rot. Bonds9

About 5-(3-phenylbutylamino)pentanoic acid

5-(3-phenylbutylamino)pentanoic acid (PubChem CID 103250693) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-(3-phenylbutylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3-phenylbutylamino)pentanoic acid
PubChem CID103250693
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5-(3-phenylbutylamino)pentanoic acid
SMILESCC(CCNCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C15H23NO2/c1-13(14-7-3-2-4-8-14)10-12-16-11-6-5-9-15(17)18/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,17,18)
InChIKeyXYWZMWKAHQHKKP-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylbutylamino)pentanoic acid?
The IUPAC name of 5-(3-phenylbutylamino)pentanoic acid (CID 103250693) is 5-(3-phenylbutylamino)pentanoic acid.
What is the SMILES notation for 5-(3-phenylbutylamino)pentanoic acid?
The canonical SMILES for 5-(3-phenylbutylamino)pentanoic acid is CC(CCNCCCCC(=O)O)c1ccccc1.
What is the InChIKey of 5-(3-phenylbutylamino)pentanoic acid?
The InChIKey is XYWZMWKAHQHKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-13(14-7-3-2-4-8-14)10-12-16-11-6-5-9-15(17)18/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,17,18).
What are the key properties of 5-(3-phenylbutylamino)pentanoic acid?
5-(3-phenylbutylamino)pentanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylbutylamino)pentanoic acid is sourced from PubChem (CID 103250693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).