2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate

C21H37NO8S2 — CID 170239225

About 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate

2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate (PubChem CID 170239225) has the molecular formula C21H37NO8S2 and a molecular weight of 495.66 g/mol. Its IUPAC name is 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
• PubChem CID: 170239225
• Molecular Formula: C21H37NO8S2
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.20
• IUPAC Name: 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
• SMILES: CSCC(C)C(=O)OCCOC(=O)CCN(CCC=O)CCSCC(C)C(=O)OCCO
• InChI: InChI=1S/C21H37NO8S2/c1-17(15-31-3)20(26)30-13-12-28-19(25)5-7-22(6-4-9-23)8-14-32-16-18(2)21(27)29-11-10-24/h9,17-18,24H,4-8,10-16H2,1-3H3
• InChIKey: XMSSJVRKPNIPAL-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The IUPAC name of 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate (CID 170239225) is 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The canonical SMILES for 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate is CSCC(C)C(=O)OCCOC(=O)CCN(CCC=O)CCSCC(C)C(=O)OCCO.

What is the InChIKey of 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The InChIKey is XMSSJVRKPNIPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO8S2/c1-17(15-31-3)20(26)30-13-12-28-19(25)5-7-22(6-4-9-23)8-14-32-16-18(2)21(27)29-11-10-24/h9,17-18,24H,4-8,10-16H2,1-3H3.

What are the key properties of 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate has a molecular weight of 495.66 g/mol, XLogP of 1.26, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 170239225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).