[1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium

C10H19N2O3+ — CID 88546400

IUPAC[1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium
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)/p+1
InChIKeySMDTXXULBDJSMG-UHFFFAOYSA-O
MW215.27 g/mol
LogP-0.16
Rot. Bonds5

About [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium

[1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium (PubChem CID 88546400) has the molecular formula C10H19N2O3+ and a molecular weight of 215.27 g/mol. Its IUPAC name is [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium
PubChem CID88546400
Molecular FormulaC10H19N2O3+
Molecular Weight215.27 g/mol
Exact Mass215.14
IUPAC Name[1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium
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)/p+1
InChIKeySMDTXXULBDJSMG-UHFFFAOYSA-O
XLogP-0.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(2-Methylprop-2-enoylamino)ethylamino]propanedioic acid
CID 19025342
2-[2-(2-Methylprop-2-enoylamino)propanoylamino]propanoic acid
CID 20493958
1-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 22413879
(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid
CID 54174420
3-Oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid
CID 67207735
2-[3-(2-Methylprop-2-enoylamino)propylamino]propanedioic acid
CID 87206701
2-[3-Aminopropyl(2-methylprop-2-enoyl)amino]propanedioic acid
CID 88082153
3-(2-Methylprop-2-enylamino)-3-oxo-2-(trimethylazaniumyl)propanoate
CID 88546399
2-Carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium
CID 118695369
2-[Methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid
CID 141448747
(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid
CID 165386930
[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoylamino)ethyl]amino]-3-(2-methylprop-2-enoylamino)-1-oxopropan-2-yl]azanium
CID 165386931

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium?
The IUPAC name of [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium (CID 88546400) is [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium is C=C(C)CNC(=O)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium?
The InChIKey is SMDTXXULBDJSMG-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium?
[1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium has a molecular weight of 215.27 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(2-methylprop-2-enylamino)-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 88546400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).