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

C10H20N2O4S — CID 44583004

IUPAC2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCSCCC(N)C(=O)O)CC(=O)[O-]
InChIInChI=1S/C10H20N2O4S/c1-12(2,7-9(13)14)4-6-17-5-3-8(11)10(15)16/h8H,3-7,11H2,1-2H3,(H-,13,14,15,16)
InChIKeyZHDMYZJDXJHQAC-UHFFFAOYSA-N
MW264.35 g/mol
LogP-1.65
Rot. Bonds9

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

2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate (PubChem CID 44583004) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate
PubChem CID44583004
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCSCCC(N)C(=O)O)CC(=O)[O-]
InChIInChI=1S/C10H20N2O4S/c1-12(2,7-9(13)14)4-6-17-5-3-8(11)10(15)16/h8H,3-7,11H2,1-2H3,(H-,13,14,15,16)
InChIKeyZHDMYZJDXJHQAC-UHFFFAOYSA-N
XLogP-1.65
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-1.65
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-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate (CID 44583004) is 2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate is C[N+](C)(CCSCCC(N)C(=O)O)CC(=O)[O-].
What is the InChIKey of 2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate?
The InChIKey is ZHDMYZJDXJHQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-12(2,7-9(13)14)4-6-17-5-3-8(11)10(15)16/h8H,3-7,11H2,1-2H3,(H-,13,14,15,16).
What are the key properties of 2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate?
2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate has a molecular weight of 264.35 g/mol, XLogP of -1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 44583004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).