methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate

C38H75NO6Si — CID 162417424

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate
SMILESCCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)CC(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H75NO6Si/c1-11-14-17-20-23-26-29-46(30-27-24-21-18-15-12-2,31-28-25-22-19-16-13-3)32-33(34(40)43-10)39(35(41)44-37(4,5)6)36(42)45-38(7,8)9/h33H,11-32H2,1-10H3
InChIKeyLARHOTGBBKXZFS-UHFFFAOYSA-N
MW670.11 g/mol
LogP12.23
Rot. Bonds25

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate (PubChem CID 162417424) has the molecular formula C38H75NO6Si and a molecular weight of 670.11 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate
PubChem CID162417424
Molecular FormulaC38H75NO6Si
Molecular Weight670.11 g/mol
Exact Mass669.54
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate
SMILESCCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)CC(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H75NO6Si/c1-11-14-17-20-23-26-29-46(30-27-24-21-18-15-12-2,31-28-25-22-19-16-13-3)32-33(34(40)43-10)39(35(41)44-37(4,5)6)36(42)45-38(7,8)9/h33H,11-32H2,1-10H3
InChIKeyLARHOTGBBKXZFS-UHFFFAOYSA-N
XLogP12.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.11
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-trioctylsilylpropanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate (CID 162417424) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate is CCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)CC(C(=O)OC)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-trioctylsilylpropanoate?
The InChIKey is LARHOTGBBKXZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO6Si/c1-11-14-17-20-23-26-29-46(30-27-24-21-18-15-12-2,31-28-25-22-19-16-13-3)32-33(34(40)43-10)39(35(41)44-37(4,5)6)36(42)45-38(7,8)9/h33H,11-32H2,1-10H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-trioctylsilylpropanoate has a molecular weight of 670.11 g/mol, XLogP of 12.23, 25 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-trioctylsilylpropanoate is sourced from PubChem (CID 162417424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).