3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate

C13H24N2O3 — CID 156739264

IUPAC3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
SMILESC=C(C)C(=O)NC(C)(C)C[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-10(2)12(18)14-13(3,4)9-15(5,6)8-7-11(16)17/h1,7-9H2,2-6H3,(H-,14,16,17,18)
InChIKeyFUISPCKWFZLIBK-UHFFFAOYSA-N
MW256.35 g/mol
LogP-0.33
Rot. Bonds7

About 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate

3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate (PubChem CID 156739264) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
PubChem CID156739264
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
SMILESC=C(C)C(=O)NC(C)(C)C[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-10(2)12(18)14-13(3,4)9-15(5,6)8-7-11(16)17/h1,7-9H2,2-6H3,(H-,14,16,17,18)
InChIKeyFUISPCKWFZLIBK-UHFFFAOYSA-N
XLogP-0.33
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate (CID 156739264) is 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate is C=C(C)C(=O)NC(C)(C)C[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate?
The InChIKey is FUISPCKWFZLIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)12(18)14-13(3,4)9-15(5,6)8-7-11(16)17/h1,7-9H2,2-6H3,(H-,14,16,17,18).
What are the key properties of 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate?
3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate has a molecular weight of 256.35 g/mol, XLogP of -0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate is sourced from PubChem (CID 156739264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).