diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate

C17H35NO7Si — CID 15857772

IUPACdiethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate
SMILESCCOC(=O)C[C@H](NCCC[Si](OCC)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C17H35NO7Si/c1-6-21-16(19)14-15(17(20)22-7-2)18-12-11-13-26(23-8-3,24-9-4)25-10-5/h15,18H,6-14H2,1-5H3/t15-/m0/s1
InChIKeyNJENXARIYIZSNO-HNNXBMFYSA-N
MW393.55 g/mol
LogP1.90
Rot. Bonds16

About diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate

diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate (PubChem CID 15857772) has the molecular formula C17H35NO7Si and a molecular weight of 393.55 g/mol. Its IUPAC name is diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate
PubChem CID15857772
Molecular FormulaC17H35NO7Si
Molecular Weight393.55 g/mol
Exact Mass393.22
IUPAC Namediethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate
SMILESCCOC(=O)C[C@H](NCCC[Si](OCC)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C17H35NO7Si/c1-6-21-16(19)14-15(17(20)22-7-2)18-12-11-13-26(23-8-3,24-9-4)25-10-5/h15,18H,6-14H2,1-5H3/t15-/m0/s1
InChIKeyNJENXARIYIZSNO-HNNXBMFYSA-N
XLogP1.90
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
diethyl N-[3-(trimethoxysilyl)propyl]aspartate
CID 15390519
Diethyl N-[3-(trimethoxysilyl)propyl]-L-aspartate
CID 23513176
Dimethyl 2-(propan-2-ylamino)butanedioate
CID 22937726
Dimethyl 2-(propylamino)butanedioate
CID 101893019
Dimethyl 2-(butan-2-ylamino)butanedioate
CID 101893020
Diethyl N-(3-(triethoxysilyl)propyl)-L-aspartate
CID 71301336
Diethyl methylaspartate
CID 18738698
2-(3-Triethoxysilylpropylamino)butanedioic acid
CID 18915273
Dimethyl 2-(3-trimethoxysilylpropylamino)butanedioate
CID 19598212
Dimethyl 2-(3-triethoxysilylpropylamino)butanedioate
CID 19601179
Dibutyl 2-(3-trimethoxysilylpropylamino)butanedioate
CID 19601180

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate?
The IUPAC name of diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate (CID 15857772) is diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate.
What is the SMILES notation for diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate?
The canonical SMILES for diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate is CCOC(=O)C[C@H](NCCC[Si](OCC)(OCC)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate?
The InChIKey is NJENXARIYIZSNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H35NO7Si/c1-6-21-16(19)14-15(17(20)22-7-2)18-12-11-13-26(23-8-3,24-9-4)25-10-5/h15,18H,6-14H2,1-5H3/t15-/m0/s1.
What are the key properties of diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate?
diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate has a molecular weight of 393.55 g/mol, XLogP of 1.90, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(3-triethoxysilylpropylamino)butanedioate is sourced from PubChem (CID 15857772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).