2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate

C11H22N2O4S — CID 44583005

IUPAC2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCCSCCC(N)C(=O)O)CC(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-13(2,8-10(14)15)5-3-6-18-7-4-9(12)11(16)17/h9H,3-8,12H2,1-2H3,(H-,14,15,16,17)
InChIKeyJBYPRAZNELWJFM-UHFFFAOYSA-N
MW278.37 g/mol
LogP-1.26
Rot. Bonds10

About 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate

2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate (PubChem CID 44583005) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate
PubChem CID44583005
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCCSCCC(N)C(=O)O)CC(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-13(2,8-10(14)15)5-3-6-18-7-4-9(12)11(16)17/h9H,3-8,12H2,1-2H3,(H-,14,15,16,17)
InChIKeyJBYPRAZNELWJFM-UHFFFAOYSA-N
XLogP-1.26
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate (CID 44583005) is 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate is C[N+](C)(CCCSCCC(N)C(=O)O)CC(=O)[O-].
What is the InChIKey of 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate?
The InChIKey is JBYPRAZNELWJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-13(2,8-10(14)15)5-3-6-18-7-4-9(12)11(16)17/h9H,3-8,12H2,1-2H3,(H-,14,15,16,17).
What are the key properties of 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate?
2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate has a molecular weight of 278.37 g/mol, XLogP of -1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 44583005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).