3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate

C10H18N2O3 — CID 88546399

IUPAC3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate
SMILESC=C(C)CNC(=O)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C10H18N2O3/c1-7(2)6-11-9(13)8(10(14)15)12(3,4)5/h8H,1,6H2,2-5H3,(H-,11,13,14,15)
InChIKeySMDTXXULBDJSMG-UHFFFAOYSA-N
MW214.26 g/mol
LogP-1.50
Rot. Bonds5

About 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate

3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate (PubChem CID 88546399) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate
PubChem CID88546399
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate
SMILESC=C(C)CNC(=O)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C10H18N2O3/c1-7(2)6-11-9(13)8(10(14)15)12(3,4)5/h8H,1,6H2,2-5H3,(H-,11,13,14,15)
InChIKeySMDTXXULBDJSMG-UHFFFAOYSA-N
XLogP-1.50
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]acetate
CID 57539285
2-[[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43467179
1-[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazine-2-carboxylic acid
CID 65629492
(2S)-2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]propanoic acid
CID 83195238
(2R)-2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]propanoic acid
CID 83195288
Methyl 3-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]propanoate
CID 86908759
[1-Carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium
CID 88546400
Methyl 2-acetamido-3-(2-methylprop-2-enylamino)propanoate
CID 103268206
Ethyl 2-amino-3-(3-methylbut-2-enylamino)-3-oxopropanoate
CID 106187356
2-Acetamido-3-(3-methylbut-2-enylamino)propanoic acid
CID 106188876
Methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate
CID 106190486
1-(2-Methylprop-2-enyl)-5-oxopiperazine-2-carboxylic acid
CID 107439544

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate?
The IUPAC name of 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate (CID 88546399) is 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate is C=C(C)CNC(=O)C(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate?
The InChIKey is SMDTXXULBDJSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-7(2)6-11-9(13)8(10(14)15)12(3,4)5/h8H,1,6H2,2-5H3,(H-,11,13,14,15).
What are the key properties of 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate?
3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate has a molecular weight of 214.26 g/mol, XLogP of -1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 88546399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).