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

C35H45NO6Si — CID 162417425

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate
SMILESCOC(=O)C(C[Si](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H45NO6Si/c1-34(2,3)41-32(38)36(33(39)42-35(4,5)6)30(31(37)40-7)26-43(23-27-17-11-8-12-18-27,24-28-19-13-9-14-20-28)25-29-21-15-10-16-22-29/h8-22,30H,23-26H2,1-7H3
InChIKeyORTZEOOTXLZLQL-UHFFFAOYSA-N
MW603.83 g/mol
LogP7.49
Rot. Bonds10

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

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate (PubChem CID 162417425) has the molecular formula C35H45NO6Si and a molecular weight of 603.83 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate
PubChem CID162417425
Molecular FormulaC35H45NO6Si
Molecular Weight603.83 g/mol
Exact Mass603.30
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate
SMILESCOC(=O)C(C[Si](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H45NO6Si/c1-34(2,3)41-32(38)36(33(39)42-35(4,5)6)30(31(37)40-7)26-43(23-27-17-11-8-12-18-27,24-28-19-13-9-14-20-28)25-29-21-15-10-16-22-29/h8-22,30H,23-26H2,1-7H3
InChIKeyORTZEOOTXLZLQL-UHFFFAOYSA-N
XLogP7.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 57.49
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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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate
CID 15391418
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]propanoate
CID 162417417
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[methyl(diphenyl)silyl]propanoate
CID 162417418
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]propanoate
CID 162417419
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-triphenylsilylpropanoate
CID 162417420
methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
CID 162417428
methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate
CID 162417429
N(Boc2)Ser(TBDPS)-OMe
CID 11432920
methyl 2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-[dimethyl(phenyl)silyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 11671803
methyl 2-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[dimethyl(phenyl)silyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 11714319
methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 132918849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate (CID 162417425) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate is COC(=O)C(C[Si](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)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-tribenzylsilylpropanoate?
The InChIKey is ORTZEOOTXLZLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO6Si/c1-34(2,3)41-32(38)36(33(39)42-35(4,5)6)30(31(37)40-7)26-43(23-27-17-11-8-12-18-27,24-28-19-13-9-14-20-28)25-29-21-15-10-16-22-29/h8-22,30H,23-26H2,1-7H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tribenzylsilylpropanoate has a molecular weight of 603.83 g/mol, XLogP of 7.49, 10 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-tribenzylsilylpropanoate is sourced from PubChem (CID 162417425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).