2-(3-triethoxysilylpropylamino)butanedioic acid

C13H27NO7Si — CID 18915273

IUPAC2-(3-triethoxysilylpropylamino)butanedioic acid
SMILESCCO[Si](CCCNC(CC(=O)O)C(=O)O)(OCC)OCC
InChIInChI=1S/C13H27NO7Si/c1-4-19-22(20-5-2,21-6-3)9-7-8-14-11(13(17)18)10-12(15)16/h11,14H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWLJSDSCOMIGYOE-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.94
Rot. Bonds14

About 2-(3-triethoxysilylpropylamino)butanedioic acid

2-(3-triethoxysilylpropylamino)butanedioic acid (PubChem CID 18915273) has the molecular formula C13H27NO7Si and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-(3-triethoxysilylpropylamino)butanedioic acid.

Molecular Properties

Compound Name2-(3-triethoxysilylpropylamino)butanedioic acid
PubChem CID18915273
Molecular FormulaC13H27NO7Si
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name2-(3-triethoxysilylpropylamino)butanedioic acid
SMILESCCO[Si](CCCNC(CC(=O)O)C(=O)O)(OCC)OCC
InChIInChI=1S/C13H27NO7Si/c1-4-19-22(20-5-2,21-6-3)9-7-8-14-11(13(17)18)10-12(15)16/h11,14H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWLJSDSCOMIGYOE-UHFFFAOYSA-N
XLogP0.94
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Aspartic acid, N-ethyl-, 4-methyl ester, DL-
CID 3032846
diethyl N-[3-(trimethoxysilyl)propyl]aspartate
CID 15390519
Diethyl N-[3-(trimethoxysilyl)propyl]-L-aspartate
CID 23513176
N-(2-hydroxyethyl)aspartic acid
CID 12168025
N-Butyl-L-aspartic acid
CID 24833888
2-(3-Triethoxysilylpropylamino)propanoic acid
CID 106768
N-(3-Triethoxysilylpropyl) aspartic acid diethyl ester
CID 15857772
N-Butyl-DL-aspartic acid
CID 10103963
2-(2-Hydroxyethylamino)butanedioic acid
CID 18425072
N-trimethoxysilylpropylalanine
CID 166643229
N-Acetylaspartic acid, mono-TMS
CID 91749607
2-(Butylamino)-4-methoxy-4-oxobutanoic acid
CID 85831154

Frequently Asked Questions

What is the IUPAC name of 2-(3-triethoxysilylpropylamino)butanedioic acid?
The IUPAC name of 2-(3-triethoxysilylpropylamino)butanedioic acid (CID 18915273) is 2-(3-triethoxysilylpropylamino)butanedioic acid.
What is the SMILES notation for 2-(3-triethoxysilylpropylamino)butanedioic acid?
The canonical SMILES for 2-(3-triethoxysilylpropylamino)butanedioic acid is CCO[Si](CCCNC(CC(=O)O)C(=O)O)(OCC)OCC.
What is the InChIKey of 2-(3-triethoxysilylpropylamino)butanedioic acid?
The InChIKey is WLJSDSCOMIGYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO7Si/c1-4-19-22(20-5-2,21-6-3)9-7-8-14-11(13(17)18)10-12(15)16/h11,14H,4-10H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-triethoxysilylpropylamino)butanedioic acid?
2-(3-triethoxysilylpropylamino)butanedioic acid has a molecular weight of 337.45 g/mol, XLogP of 0.94, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-triethoxysilylpropylamino)butanedioic acid is sourced from PubChem (CID 18915273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).