4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid

C16H35NO9Si2 — CID 87318064

IUPAC4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid
SMILESCO[Si](CCCN(CCC[Si](OC)(OC)OC)C(=O)CCC(=O)O)(OC)OC
InChIInChI=1S/C16H35NO9Si2/c1-21-27(22-2,23-3)13-7-11-17(15(18)9-10-16(19)20)12-8-14-28(24-4,25-5)26-6/h7-14H2,1-6H3,(H,19,20)
InChIKeyYADNKFYHXDQITP-UHFFFAOYSA-N
MW441.63 g/mol
LogP1.22
Rot. Bonds17

About 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid

4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid (PubChem CID 87318064) has the molecular formula C16H35NO9Si2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid
PubChem CID87318064
Molecular FormulaC16H35NO9Si2
Molecular Weight441.63 g/mol
Exact Mass441.19
IUPAC Name4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid
SMILESCO[Si](CCCN(CCC[Si](OC)(OC)OC)C(=O)CCC(=O)O)(OC)OC
InChIInChI=1S/C16H35NO9Si2/c1-21-27(22-2,23-3)13-7-11-17(15(18)9-10-16(19)20)12-8-14-28(24-4,25-5)26-6/h7-14H2,1-6H3,(H,19,20)
InChIKeyYADNKFYHXDQITP-UHFFFAOYSA-N
XLogP1.22
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.63
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid (CID 87318064) is 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid is CO[Si](CCCN(CCC[Si](OC)(OC)OC)C(=O)CCC(=O)O)(OC)OC.
What is the InChIKey of 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is YADNKFYHXDQITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO9Si2/c1-21-27(22-2,23-3)13-7-11-17(15(18)9-10-16(19)20)12-8-14-28(24-4,25-5)26-6/h7-14H2,1-6H3,(H,19,20).
What are the key properties of 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid?
4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 441.63 g/mol, XLogP of 1.22, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-trimethoxysilylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 87318064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).