3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid

C25H41NO3 — CID 21318804

IUPAC3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)O)cc1
InChIInChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23-18-16-22(17-19-23)24(27)21-25(28)29/h16-19,26H,2-15,20-21H2,1H3,(H,28,29)
InChIKeyFVLKECILNZIVTM-UHFFFAOYSA-N
MW403.61 g/mol
LogP7.24
Rot. Bonds19

About 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid

3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid (PubChem CID 21318804) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid
PubChem CID21318804
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)O)cc1
InChIInChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23-18-16-22(17-19-23)24(27)21-25(28)29/h16-19,26H,2-15,20-21H2,1H3,(H,28,29)
InChIKeyFVLKECILNZIVTM-UHFFFAOYSA-N
XLogP7.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid (CID 21318804) is 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid is CCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid?
The InChIKey is FVLKECILNZIVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23-18-16-22(17-19-23)24(27)21-25(28)29/h16-19,26H,2-15,20-21H2,1H3,(H,28,29).
What are the key properties of 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid?
3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid has a molecular weight of 403.61 g/mol, XLogP of 7.24, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hexadecylamino)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 21318804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).