1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium

C11H21N2O3+ — CID 22413876

IUPAC1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)C(C)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-5-10(14)12-7-6-8-13(3,4)9(2)11(15)16/h5,9H,1,6-8H2,2-4H3,(H-,12,14,15,16)/p+1
InChIKeyVUGCWEKLLPRLMV-UHFFFAOYSA-O
MW229.30 g/mol
LogP0.23
Rot. Bonds7

About 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium

1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 22413876) has the molecular formula C11H21N2O3+ and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID22413876
Molecular FormulaC11H21N2O3+
Molecular Weight229.30 g/mol
Exact Mass229.15
IUPAC Name1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)C(C)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-5-10(14)12-7-6-8-13(3,4)9(2)11(15)16/h5,9H,1,6-8H2,2-4H3,(H-,12,14,15,16)/p+1
InChIKeyVUGCWEKLLPRLMV-UHFFFAOYSA-O
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (CID 22413876) is 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(C)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is VUGCWEKLLPRLMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3/c1-5-10(14)12-7-6-8-13(3,4)9(2)11(15)16/h5,9H,1,6-8H2,2-4H3,(H-,12,14,15,16)/p+1.
What are the key properties of 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 229.30 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 22413876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).