methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate

C22H32N2O5Si — CID 11316425

IUPACmethyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate
SMILESCOC(=O)C(C#N)[C@H](CCO[Si](C)(C)C(C)(C)C)CC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C22H32N2O5Si/c1-22(2,3)30(5,6)29-13-12-17(18(15-23)21(27)28-4)14-19(25)24-20(26)16-10-8-7-9-11-16/h7-11,17-18H,12-14H2,1-6H3,(H,24,25,26)/t17-,18?/m1/s1
InChIKeyMDGNDLGIVWBQQL-QNSVNVJESA-N
MW432.59 g/mol
LogP3.67
Rot. Bonds9

About methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate

methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate (PubChem CID 11316425) has the molecular formula C22H32N2O5Si and a molecular weight of 432.59 g/mol. Its IUPAC name is methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate
PubChem CID11316425
Molecular FormulaC22H32N2O5Si
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Namemethyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate
SMILESCOC(=O)C(C#N)[C@H](CCO[Si](C)(C)C(C)(C)C)CC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C22H32N2O5Si/c1-22(2,3)30(5,6)29-13-12-17(18(15-23)21(27)28-4)14-19(25)24-20(26)16-10-8-7-9-11-16/h7-11,17-18H,12-14H2,1-6H3,(H,24,25,26)/t17-,18?/m1/s1
InChIKeyMDGNDLGIVWBQQL-QNSVNVJESA-N
XLogP3.67
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate?
The IUPAC name of methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate (CID 11316425) is methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate.
What is the SMILES notation for methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate?
The canonical SMILES for methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate is COC(=O)C(C#N)[C@H](CCO[Si](C)(C)C(C)(C)C)CC(=O)NC(=O)c1ccccc1.
What is the InChIKey of methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate?
The InChIKey is MDGNDLGIVWBQQL-QNSVNVJESA-N. The full InChI is InChI=1S/C22H32N2O5Si/c1-22(2,3)30(5,6)29-13-12-17(18(15-23)21(27)28-4)14-19(25)24-20(26)16-10-8-7-9-11-16/h7-11,17-18H,12-14H2,1-6H3,(H,24,25,26)/t17-,18?/m1/s1.
What are the key properties of methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate?
methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate has a molecular weight of 432.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-benzamido-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyano-5-oxopentanoate is sourced from PubChem (CID 11316425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).