2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride

C10H21ClN2O4 — CID 3028000

IUPAC2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCOC(=O)C(N)CCC(=O)O.[Cl-]
InChIInChI=1S/C10H20N2O4.ClH/c1-12(2,3)6-7-16-10(15)8(11)4-5-9(13)14;/h8H,4-7,11H2,1-3H3;1H
InChIKeyPVJSRTLSDUPMAF-UHFFFAOYSA-N
MW268.74 g/mol
LogP-3.57
Rot. Bonds7

About 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride

2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride (PubChem CID 3028000) has the molecular formula C10H21ClN2O4 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
PubChem CID3028000
Molecular FormulaC10H21ClN2O4
Molecular Weight268.74 g/mol
Exact Mass268.12
IUPAC Name2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCOC(=O)C(N)CCC(=O)O.[Cl-]
InChIInChI=1S/C10H20N2O4.ClH/c1-12(2,3)6-7-16-10(15)8(11)4-5-9(13)14;/h8H,4-7,11H2,1-3H3;1H
InChIKeyPVJSRTLSDUPMAF-UHFFFAOYSA-N
XLogP-3.57
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 5-3.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride?
The IUPAC name of 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride (CID 3028000) is 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride.
What is the SMILES notation for 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride?
The canonical SMILES for 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride is C[N+](C)(C)CCOC(=O)C(N)CCC(=O)O.[Cl-].
What is the InChIKey of 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride?
The InChIKey is PVJSRTLSDUPMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4.ClH/c1-12(2,3)6-7-16-10(15)8(11)4-5-9(13)14;/h8H,4-7,11H2,1-3H3;1H.
What are the key properties of 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride?
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride has a molecular weight of 268.74 g/mol, XLogP of -3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride is sourced from PubChem (CID 3028000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).