2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid

C24H37NO13S — CID 70672071

About 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid

2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid (PubChem CID 70672071) has the molecular formula C24H37NO13S and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid
• PubChem CID: 70672071
• Molecular Formula: C24H37NO13S
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid
• SMILES: COC(=O)CCOCC(COCCOCC(=O)O)(COCCOCC(=O)OC)NS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H37NO13S/c1-19-4-6-20(7-5-19)39(30,31)25-24(16-36-9-8-22(28)32-2,17-37-12-10-34-14-21(26)27)18-38-13-11-35-15-23(29)33-3/h4-7,25H,8-18H2,1-3H3,(H,26,27)
• InChIKey: RWNXCLVBCAVUDW-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 182.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid (CID 70672071) is 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid is COC(=O)CCOCC(COCCOCC(=O)O)(COCCOCC(=O)OC)NS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid?

The InChIKey is RWNXCLVBCAVUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO13S/c1-19-4-6-20(7-5-19)39(30,31)25-24(16-36-9-8-22(28)32-2,17-37-12-10-34-14-21(26)27)18-38-13-11-35-15-23(29)33-3/h4-7,25H,8-18H2,1-3H3,(H,26,27).

What are the key properties of 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid?

2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid has a molecular weight of 579.62 g/mol, XLogP of -0.08, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid is sourced from PubChem (CID 70672071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).