2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid

C26H52N2O12Si2 — CID 174032180

IUPAC2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid
SMILESCCO[Si](CCCNC(=O)CC(C(=O)O)C(CC(=O)NCCC[Si](OCC)(OCC)OCC)C(=O)O)(OCC)OCC
InChIInChI=1S/C26H52N2O12Si2/c1-7-35-41(36-8-2,37-9-3)17-13-15-27-23(29)19-21(25(31)32)22(26(33)34)20-24(30)28-16-14-18-42(38-10-4,39-11-5)40-12-6/h21-22H,7-20H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyFWBVIUKRJXKJPT-UHFFFAOYSA-N
MW640.88 g/mol
LogP2.28
Rot. Bonds27

About 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid

2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid (PubChem CID 174032180) has the molecular formula C26H52N2O12Si2 and a molecular weight of 640.88 g/mol. Its IUPAC name is 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid
PubChem CID174032180
Molecular FormulaC26H52N2O12Si2
Molecular Weight640.88 g/mol
Exact Mass640.31
IUPAC Name2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid
SMILESCCO[Si](CCCNC(=O)CC(C(=O)O)C(CC(=O)NCCC[Si](OCC)(OCC)OCC)C(=O)O)(OCC)OCC
InChIInChI=1S/C26H52N2O12Si2/c1-7-35-41(36-8-2,37-9-3)17-13-15-27-23(29)19-21(25(31)32)22(26(33)34)20-24(30)28-16-14-18-42(38-10-4,39-11-5)40-12-6/h21-22H,7-20H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyFWBVIUKRJXKJPT-UHFFFAOYSA-N
XLogP2.28
TPSA188.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.88
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-triethoxysilylpropyl)acetamide
CID 59561209
N-(3-triethoxysilylpropyl)butanamide
CID 20829613
N-(3-triethoxysilylpropyl)hexanamide
CID 71321496
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
2-methylsulfanyl-N-[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]propanamide
CID 58903348
silane;3-triethoxysilylpropylurea
CID 161180470
propan-2-yl N-(3-triethoxysilylpropyl)carbamate
CID 87069299
[3-oxo-3-(3-triethoxysilylpropylamino)propyl] N-(3-triethoxysilylpropyl)carbamate
CID 123219063
5-hydroxy-N-(3-triethoxysilylpropyl)decanamide
CID 90014913
6-hydroxy-N-(3-triethoxysilylpropyl)undecanamide
CID 90014930
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-(3-triethoxysilylpropyl)acetamide
CID 71617959
3-triethoxysilylpropan-1-amine;3-triethoxysilylpropylurea
CID 88634615

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid?
The IUPAC name of 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid (CID 174032180) is 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid.
What is the SMILES notation for 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid?
The canonical SMILES for 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid is CCO[Si](CCCNC(=O)CC(C(=O)O)C(CC(=O)NCCC[Si](OCC)(OCC)OCC)C(=O)O)(OCC)OCC.
What is the InChIKey of 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid?
The InChIKey is FWBVIUKRJXKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O12Si2/c1-7-35-41(36-8-2,37-9-3)17-13-15-27-23(29)19-21(25(31)32)22(26(33)34)20-24(30)28-16-14-18-42(38-10-4,39-11-5)40-12-6/h21-22H,7-20H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid?
2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid has a molecular weight of 640.88 g/mol, XLogP of 2.28, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-oxo-2-(3-triethoxysilylpropylamino)ethyl]butanedioic acid is sourced from PubChem (CID 174032180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).