4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid

C16H30N2O4 — CID 122022318

IUPAC4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid
SMILESCCCN(C(=O)NCCCC(=O)O)C1CC(OCC)C1(C)C
InChIInChI=1S/C16H30N2O4/c1-5-10-18(15(21)17-9-7-8-14(19)20)12-11-13(22-6-2)16(12,3)4/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyZJEBZBGVRKJCJR-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.48
Rot. Bonds9

About 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid

4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid (PubChem CID 122022318) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid
PubChem CID122022318
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid
SMILESCCCN(C(=O)NCCCC(=O)O)C1CC(OCC)C1(C)C
InChIInChI=1S/C16H30N2O4/c1-5-10-18(15(21)17-9-7-8-14(19)20)12-11-13(22-6-2)16(12,3)4/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyZJEBZBGVRKJCJR-UHFFFAOYSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.48
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 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid (CID 122022318) is 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid is CCCN(C(=O)NCCCC(=O)O)C1CC(OCC)C1(C)C.
What is the InChIKey of 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid?
The InChIKey is ZJEBZBGVRKJCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-5-10-18(15(21)17-9-7-8-14(19)20)12-11-13(22-6-2)16(12,3)4/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid?
4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid has a molecular weight of 314.43 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxy-2,2-dimethylcyclobutyl)-propylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).