methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate

C66H119NO4Si2 — CID 177079509

IUPACmethyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate
SMILESCCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)c1cc(COC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc([Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC)c1
InChIInChI=1S/C66H119NO4Si2/c1-8-14-20-26-32-41-49-72(50-42-33-27-21-15-9-2,51-43-34-28-22-16-10-3)62-55-61(59-71-66(69)67-64(65(68)70-7)57-60-47-39-38-40-48-60)56-63(58-62)73(52-44-35-29-23-17-11-4,53-45-36-30-24-18-12-5)54-46-37-31-25-19-13-6/h38-40,47-48,55-56,58,64H,8-37,41-46,49-54,57,59H2,1-7H3,(H,67,69)/t64-/m0/s1
InChIKeyWCTHKGXVIZQBMR-JVUALNACSA-N
MW1046.85 g/mol
LogP20.17
Rot. Bonds50

About methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate

methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate (PubChem CID 177079509) has the molecular formula C66H119NO4Si2 and a molecular weight of 1046.85 g/mol. Its IUPAC name is methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate
PubChem CID177079509
Molecular FormulaC66H119NO4Si2
Molecular Weight1046.85 g/mol
Exact Mass1045.87
IUPAC Namemethyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate
SMILESCCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)c1cc(COC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc([Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC)c1
InChIInChI=1S/C66H119NO4Si2/c1-8-14-20-26-32-41-49-72(50-42-33-27-21-15-9-2,51-43-34-28-22-16-10-3)62-55-61(59-71-66(69)67-64(65(68)70-7)57-60-47-39-38-40-48-60)56-63(58-62)73(52-44-35-29-23-17-11-4,53-45-36-30-24-18-12-5)54-46-37-31-25-19-13-6/h38-40,47-48,55-56,58,64H,8-37,41-46,49-54,57,59H2,1-7H3,(H,67,69)/t64-/m0/s1
InChIKeyWCTHKGXVIZQBMR-JVUALNACSA-N
XLogP20.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.85
LogP ≤ 520.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hexanoate
CID 54442940
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate (CID 177079509) is methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate is CCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)c1cc(COC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc([Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC)c1.
What is the InChIKey of methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate?
The InChIKey is WCTHKGXVIZQBMR-JVUALNACSA-N. The full InChI is InChI=1S/C66H119NO4Si2/c1-8-14-20-26-32-41-49-72(50-42-33-27-21-15-9-2,51-43-34-28-22-16-10-3)62-55-61(59-71-66(69)67-64(65(68)70-7)57-60-47-39-38-40-48-60)56-63(58-62)73(52-44-35-29-23-17-11-4,53-45-36-30-24-18-12-5)54-46-37-31-25-19-13-6/h38-40,47-48,55-56,58,64H,8-37,41-46,49-54,57,59H2,1-7H3,(H,67,69)/t64-/m0/s1.
What are the key properties of methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate?
methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate has a molecular weight of 1046.85 g/mol, XLogP of 20.17, 50 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 177079509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).