4-(2-propylpentanoylamino)butanoic acid

C12H23NO3 — CID 10376529

IUPAC4-(2-propylpentanoylamino)butanoic acid
SMILESCCCC(CCC)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-3-6-10(7-4-2)12(16)13-9-5-8-11(14)15/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyVTENVAFNLWTNGE-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds9

About 4-(2-propylpentanoylamino)butanoic acid

4-(2-propylpentanoylamino)butanoic acid (PubChem CID 10376529) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(2-propylpentanoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-propylpentanoylamino)butanoic acid
PubChem CID10376529
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-(2-propylpentanoylamino)butanoic acid
SMILESCCCC(CCC)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-3-6-10(7-4-2)12(16)13-9-5-8-11(14)15/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyVTENVAFNLWTNGE-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
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 4-(2-propylpentanoylamino)butanoic acid?
The IUPAC name of 4-(2-propylpentanoylamino)butanoic acid (CID 10376529) is 4-(2-propylpentanoylamino)butanoic acid.
What is the SMILES notation for 4-(2-propylpentanoylamino)butanoic acid?
The canonical SMILES for 4-(2-propylpentanoylamino)butanoic acid is CCCC(CCC)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-(2-propylpentanoylamino)butanoic acid?
The InChIKey is VTENVAFNLWTNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-6-10(7-4-2)12(16)13-9-5-8-11(14)15/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 4-(2-propylpentanoylamino)butanoic acid?
4-(2-propylpentanoylamino)butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylpentanoylamino)butanoic acid is sourced from PubChem (CID 10376529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).