(3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid

C17H35NO7Si — CID 71301336

IUPAC(3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)O)N(CC)CCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C17H35NO7Si/c1-6-18(15(14-16(19)20)17(21)22-7-2)12-11-13-26(23-8-3,24-9-4)25-10-5/h15H,6-14H2,1-5H3,(H,19,20)/t15-/m0/s1
InChIKeyNBXBFPNWHOBKSU-HNNXBMFYSA-N
MW393.55 g/mol
LogP2.15
Rot. Bonds16

About (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid

(3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid (PubChem CID 71301336) has the molecular formula C17H35NO7Si and a molecular weight of 393.55 g/mol. Its IUPAC name is (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid
PubChem CID71301336
Molecular FormulaC17H35NO7Si
Molecular Weight393.55 g/mol
Exact Mass393.22
IUPAC Name(3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)O)N(CC)CCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C17H35NO7Si/c1-6-18(15(14-16(19)20)17(21)22-7-2)12-11-13-26(23-8-3,24-9-4)25-10-5/h15H,6-14H2,1-5H3,(H,19,20)/t15-/m0/s1
InChIKeyNBXBFPNWHOBKSU-HNNXBMFYSA-N
XLogP2.15
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid (CID 71301336) is (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid is CCOC(=O)[C@H](CC(=O)O)N(CC)CCC[Si](OCC)(OCC)OCC.
What is the InChIKey of (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is NBXBFPNWHOBKSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H35NO7Si/c1-6-18(15(14-16(19)20)17(21)22-7-2)12-11-13-26(23-8-3,24-9-4)25-10-5/h15H,6-14H2,1-5H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid?
(3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 393.55 g/mol, XLogP of 2.15, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-ethoxy-3-[ethyl(3-triethoxysilylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 71301336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).