3-(butanoylamino)-4-(trimethylazaniumyl)butanoate

C11H22N2O3 — CID 13393110

IUPAC3-(butanoylamino)-4-(trimethylazaniumyl)butanoate
SMILESCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H22N2O3/c1-5-6-10(14)12-9(7-11(15)16)8-13(2,3)4/h9H,5-8H2,1-4H3,(H-,12,14,15,16)
InChIKeyMDQFAQCGXKCBSD-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.88
Rot. Bonds7

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

3-(butanoylamino)-4-(trimethylazaniumyl)butanoate (PubChem CID 13393110) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(butanoylamino)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(butanoylamino)-4-(trimethylazaniumyl)butanoate
PubChem CID13393110
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name3-(butanoylamino)-4-(trimethylazaniumyl)butanoate
SMILESCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H22N2O3/c1-5-6-10(14)12-9(7-11(15)16)8-13(2,3)4/h9H,5-8H2,1-4H3,(H-,12,14,15,16)
InChIKeyMDQFAQCGXKCBSD-UHFFFAOYSA-N
XLogP-0.88
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(butanoylamino)-4-(trimethylazaniumyl)butanoate (CID 13393110) is 3-(butanoylamino)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(butanoylamino)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(butanoylamino)-4-(trimethylazaniumyl)butanoate is CCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(butanoylamino)-4-(trimethylazaniumyl)butanoate?
The InChIKey is MDQFAQCGXKCBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-5-6-10(14)12-9(7-11(15)16)8-13(2,3)4/h9H,5-8H2,1-4H3,(H-,12,14,15,16).
What are the key properties of 3-(butanoylamino)-4-(trimethylazaniumyl)butanoate?
3-(butanoylamino)-4-(trimethylazaniumyl)butanoate has a molecular weight of 230.31 g/mol, XLogP of -0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 13393110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).