methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate

C20H27NO4Si — CID 10499615

IUPACmethyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate
SMILESCOC(=O)C(C)N(Cc1ccccc1)C(=O)CCC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C20H27NO4Si/c1-16(20(24)25-2)21(15-17-9-7-6-8-10-17)19(23)12-11-18(22)13-14-26(3,4)5/h6-10,16H,11-12,15H2,1-5H3
InChIKeyBMBXHYAPFAMLEJ-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.81
Rot. Bonds7

About methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate

methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate (PubChem CID 10499615) has the molecular formula C20H27NO4Si and a molecular weight of 373.53 g/mol. Its IUPAC name is methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate
PubChem CID10499615
Molecular FormulaC20H27NO4Si
Molecular Weight373.53 g/mol
Exact Mass373.17
IUPAC Namemethyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate
SMILESCOC(=O)C(C)N(Cc1ccccc1)C(=O)CCC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C20H27NO4Si/c1-16(20(24)25-2)21(15-17-9-7-6-8-10-17)19(23)12-11-18(22)13-14-26(3,4)5/h6-10,16H,11-12,15H2,1-5H3
InChIKeyBMBXHYAPFAMLEJ-UHFFFAOYSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate?
The IUPAC name of methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate (CID 10499615) is methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate?
The canonical SMILES for methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate is COC(=O)C(C)N(Cc1ccccc1)C(=O)CCC(=O)C#C[Si](C)(C)C.
What is the InChIKey of methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate?
The InChIKey is BMBXHYAPFAMLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4Si/c1-16(20(24)25-2)21(15-17-9-7-6-8-10-17)19(23)12-11-18(22)13-14-26(3,4)5/h6-10,16H,11-12,15H2,1-5H3.
What are the key properties of methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate?
methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate has a molecular weight of 373.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(4-oxo-6-trimethylsilylhex-5-ynoyl)amino]propanoate is sourced from PubChem (CID 10499615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).