2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate

C27H39NO3SSi — CID 20699501

IUPAC2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate
SMILESCSCCC(C)NC(=O)c1ccc(CCC(=O)OCC[Si](C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C27H39NO3SSi/c1-20-9-7-8-10-23(20)25-19-22(12-14-26(29)31-16-18-33(4,5)6)11-13-24(25)27(30)28-21(2)15-17-32-3/h7-11,13,19,21H,12,14-18H2,1-6H3,(H,28,30)
InChIKeyMVOYBPDOIGXYJC-UHFFFAOYSA-N
MW485.77 g/mol
LogP6.35
Rot. Bonds12

About 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate

2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate (PubChem CID 20699501) has the molecular formula C27H39NO3SSi and a molecular weight of 485.77 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate
PubChem CID20699501
Molecular FormulaC27H39NO3SSi
Molecular Weight485.77 g/mol
Exact Mass485.24
IUPAC Name2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate
SMILESCSCCC(C)NC(=O)c1ccc(CCC(=O)OCC[Si](C)(C)C)cc1-c1ccccc1C
InChIInChI=1S/C27H39NO3SSi/c1-20-9-7-8-10-23(20)25-19-22(12-14-26(29)31-16-18-33(4,5)6)11-13-24(25)27(30)28-21(2)15-17-32-3/h7-11,13,19,21H,12,14-18H2,1-6H3,(H,28,30)
InChIKeyMVOYBPDOIGXYJC-UHFFFAOYSA-N
XLogP6.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.77
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[2-(2-methylphenyl)-4-(3-phenylpropoxy)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014254
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227963
(2S)-2-[[2-(2-methylphenyl)-4-[2-(2-phenoxyphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67632998
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
methyl (2S)-2-[[4-[2-(butylamino)-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91196680
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649148
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate?
The IUPAC name of 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate (CID 20699501) is 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate.
What is the SMILES notation for 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate?
The canonical SMILES for 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate is CSCCC(C)NC(=O)c1ccc(CCC(=O)OCC[Si](C)(C)C)cc1-c1ccccc1C.
What is the InChIKey of 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate?
The InChIKey is MVOYBPDOIGXYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3SSi/c1-20-9-7-8-10-23(20)25-19-22(12-14-26(29)31-16-18-33(4,5)6)11-13-24(25)27(30)28-21(2)15-17-32-3/h7-11,13,19,21H,12,14-18H2,1-6H3,(H,28,30).
What are the key properties of 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate?
2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate has a molecular weight of 485.77 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3-[3-(2-methylphenyl)-4-(4-methylsulfanylbutan-2-ylcarbamoyl)phenyl]propanoate is sourced from PubChem (CID 20699501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).