3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate

C13H26N2O3 — CID 123669324

IUPAC3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate
SMILESCCC(C)(C)C(=O)NCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C13H26N2O3/c1-6-13(2,3)12(18)14-8-10-15(4,5)9-7-11(16)17/h6-10H2,1-5H3,(H-,14,16,17,18)
InChIKeyQPKLFPCOQIIPRQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP-0.24
Rot. Bonds8

About 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate

3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate (PubChem CID 123669324) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate
PubChem CID123669324
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate
SMILESCCC(C)(C)C(=O)NCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C13H26N2O3/c1-6-13(2,3)12(18)14-8-10-15(4,5)9-7-11(16)17/h6-10H2,1-5H3,(H-,14,16,17,18)
InChIKeyQPKLFPCOQIIPRQ-UHFFFAOYSA-N
XLogP-0.24
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 5-0.24
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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Related Compounds

3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
CID 176647892
3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate
CID 134551571
4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium
CID 91040759
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
N-(4-aminobutyl)-2,2-dimethylbutanamide
CID 62677618
N-(aminomethyl)-2,2-dimethylbutanamide
CID 20688200
N-(2,2-dimethylpropyl)-2,2-dimethylbutanamide
CID 54381373
N-(3-aminobutyl)-2,2-dimethylbutanamide
CID 63253929
N-(6-iodohexyl)-2,2-dimethylbutanamide
CID 107848483
N-(3-methoxypropyl)-2,2-dimethylbutanamide
CID 4634900
N-(3-bromobutyl)-2,2-dimethylbutanamide
CID 114312578

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate?
The IUPAC name of 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate (CID 123669324) is 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate is CCC(C)(C)C(=O)NCC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate?
The InChIKey is QPKLFPCOQIIPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-13(2,3)12(18)14-8-10-15(4,5)9-7-11(16)17/h6-10H2,1-5H3,(H-,14,16,17,18).
What are the key properties of 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate?
3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate has a molecular weight of 258.36 g/mol, XLogP of -0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate is sourced from PubChem (CID 123669324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).