sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate

C22H47N2NaO9Si4 — CID 59172332

About sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate

sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate (PubChem CID 59172332) has the molecular formula C22H47N2NaO9Si4 and a molecular weight of 618.96 g/mol. Its IUPAC name is sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate
• PubChem CID: 59172332
• Molecular Formula: C22H47N2NaO9Si4
• Molecular Weight: 618.96 g/mol
• Exact Mass: 618.23
• IUPAC Name: sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate
• SMILES: C[Si](C)(C)O[Si](C)(C)O[Si](C)(CCCN(CCNC(=O)CCC(=O)[O-])C(=O)CCC(=O)O)O[Si](C)(C)C.[Na+]
• InChI: InChI=1S/C22H48N2O9Si4.Na/c1-34(2,3)31-36(7,8)33-37(9,32-35(4,5)6)18-10-16-24(20(26)12-14-22(29)30)17-15-23-19(25)11-13-21(27)28;/h10-18H2,1-9H3,(H,23,25)(H,27,28)(H,29,30);/q;+1/p-1
• InChIKey: SPTOMFZGMIBNGD-UHFFFAOYSA-M
• XLogP: -0.79
• TPSA: 154.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.96
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate?

The IUPAC name of sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate (CID 59172332) is sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate.

What is the SMILES notation for sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate?

The canonical SMILES for sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate is C[Si](C)(C)O[Si](C)(C)O[Si](C)(CCCN(CCNC(=O)CCC(=O)[O-])C(=O)CCC(=O)O)O[Si](C)(C)C.[Na+].

What is the InChIKey of sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate?

The InChIKey is SPTOMFZGMIBNGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N2O9Si4.Na/c1-34(2,3)31-36(7,8)33-37(9,32-35(4,5)6)18-10-16-24(20(26)12-14-22(29)30)17-15-23-19(25)11-13-21(27)28;/h10-18H2,1-9H3,(H,23,25)(H,27,28)(H,29,30);/q;+1/p-1.

What are the key properties of sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate?

sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate has a molecular weight of 618.96 g/mol, XLogP of -0.79, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[3-carboxypropanoyl-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]amino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 59172332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).