methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate

C22H41NO6Si — CID 162417423

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate
SMILESCOC(=O)C(C[Si](C)(C)C1CCCCC1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO6Si/c1-21(2,3)28-19(25)23(20(26)29-22(4,5)6)17(18(24)27-7)15-30(8,9)16-13-11-10-12-14-16/h16-17H,10-15H2,1-9H3
InChIKeyYDAWJSNGVUOFGV-UHFFFAOYSA-N
MW443.66 g/mol
LogP5.74
Rot. Bonds5

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate (PubChem CID 162417423) has the molecular formula C22H41NO6Si and a molecular weight of 443.66 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate
PubChem CID162417423
Molecular FormulaC22H41NO6Si
Molecular Weight443.66 g/mol
Exact Mass443.27
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate
SMILESCOC(=O)C(C[Si](C)(C)C1CCCCC1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO6Si/c1-21(2,3)28-19(25)23(20(26)29-22(4,5)6)17(18(24)27-7)15-30(8,9)16-13-11-10-12-14-16/h16-17H,10-15H2,1-9H3
InChIKeyYDAWJSNGVUOFGV-UHFFFAOYSA-N
XLogP5.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate (CID 162417423) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate is COC(=O)C(C[Si](C)(C)C1CCCCC1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate?
The InChIKey is YDAWJSNGVUOFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO6Si/c1-21(2,3)28-19(25)23(20(26)29-22(4,5)6)17(18(24)27-7)15-30(8,9)16-13-11-10-12-14-16/h16-17H,10-15H2,1-9H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate has a molecular weight of 443.66 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[cyclohexyl(dimethyl)silyl]propanoate is sourced from PubChem (CID 162417423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).