3-(propanoylamino)-4-(trimethylazaniumyl)butanoate

C10H20N2O3 — CID 13393106

IUPAC3-(propanoylamino)-4-(trimethylazaniumyl)butanoate
SMILESCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C10H20N2O3/c1-5-9(13)11-8(6-10(14)15)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)
InChIKeyRVNNDZUTDOPWRO-UHFFFAOYSA-N
MW216.28 g/mol
LogP-1.27
Rot. Bonds6

About 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate

3-(propanoylamino)-4-(trimethylazaniumyl)butanoate (PubChem CID 13393106) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(propanoylamino)-4-(trimethylazaniumyl)butanoate
PubChem CID13393106
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name3-(propanoylamino)-4-(trimethylazaniumyl)butanoate
SMILESCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C10H20N2O3/c1-5-9(13)11-8(6-10(14)15)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)
InChIKeyRVNNDZUTDOPWRO-UHFFFAOYSA-N
XLogP-1.27
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate (CID 13393106) is 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate is CCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate?
The InChIKey is RVNNDZUTDOPWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-5-9(13)11-8(6-10(14)15)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15).
What are the key properties of 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate?
3-(propanoylamino)-4-(trimethylazaniumyl)butanoate has a molecular weight of 216.28 g/mol, XLogP of -1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propanoylamino)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 13393106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).