4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate

C14H26N2O3 — CID 177114590

IUPAC4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate
SMILESC=C(C)C(=O)N(C)CC[N+](C)(C)CCC(C)C(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-11(2)13(17)15(4)8-10-16(5,6)9-7-12(3)14(18)19/h12H,1,7-10H2,2-6H3
InChIKeyVFPWPUOULUVYIU-UHFFFAOYSA-N
MW270.37 g/mol
LogP-0.13
Rot. Bonds8

About 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate

4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate (PubChem CID 177114590) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate.

Molecular Properties

Compound Name4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate
PubChem CID177114590
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate
SMILESC=C(C)C(=O)N(C)CC[N+](C)(C)CCC(C)C(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-11(2)13(17)15(4)8-10-16(5,6)9-7-12(3)14(18)19/h12H,1,7-10H2,2-6H3
InChIKeyVFPWPUOULUVYIU-UHFFFAOYSA-N
XLogP-0.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
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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Related Compounds

2-Methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid
CID 91152299
4-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]butanoate
CID 156739259
4-[Dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
CID 156739262
Methyl 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoate
CID 62012122
3-Carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium
CID 177114591

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate?
The IUPAC name of 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate (CID 177114590) is 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate.
What is the SMILES notation for 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate?
The canonical SMILES for 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate is C=C(C)C(=O)N(C)CC[N+](C)(C)CCC(C)C(=O)[O-].
What is the InChIKey of 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate?
The InChIKey is VFPWPUOULUVYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11(2)13(17)15(4)8-10-16(5,6)9-7-12(3)14(18)19/h12H,1,7-10H2,2-6H3.
What are the key properties of 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate?
4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate has a molecular weight of 270.37 g/mol, XLogP of -0.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate is sourced from PubChem (CID 177114590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).