tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate

C29H41N3O7SSi — CID 68994528

IUPACtert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate
SMILESCC(=O)NC(Cc1ccc(N2CC(=O)N(CC[Si](C)(C)C)S2(=O)=O)c(OCc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O7SSi/c1-21(33)30-24(28(35)39-29(2,3)4)17-23-13-14-25(26(18-23)38-20-22-11-9-8-10-12-22)32-19-27(34)31(40(32,36)37)15-16-41(5,6)7/h8-14,18,24H,15-17,19-20H2,1-7H3,(H,30,33)
InChIKeyMHYAOHOMRZXEDI-UHFFFAOYSA-N
MW603.81 g/mol
LogP3.89
Rot. Bonds11

About tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate

tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate (PubChem CID 68994528) has the molecular formula C29H41N3O7SSi and a molecular weight of 603.81 g/mol. Its IUPAC name is tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate
PubChem CID68994528
Molecular FormulaC29H41N3O7SSi
Molecular Weight603.81 g/mol
Exact Mass603.24
IUPAC Nametert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate
SMILESCC(=O)NC(Cc1ccc(N2CC(=O)N(CC[Si](C)(C)C)S2(=O)=O)c(OCc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O7SSi/c1-21(33)30-24(28(35)39-29(2,3)4)17-23-13-14-25(26(18-23)38-20-22-11-9-8-10-12-22)32-19-27(34)31(40(32,36)37)15-16-41(5,6)7/h8-14,18,24H,15-17,19-20H2,1-7H3,(H,30,33)
InChIKeyMHYAOHOMRZXEDI-UHFFFAOYSA-N
XLogP3.89
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate
CID 91074481
1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
CID 68994521
5-[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
CID 68838996
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate
CID 91152964
(2S)-3-(3-borono-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57380139
benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67138423
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
CID 165117045
5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68837768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate?
The IUPAC name of tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate (CID 68994528) is tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate is CC(=O)NC(Cc1ccc(N2CC(=O)N(CC[Si](C)(C)C)S2(=O)=O)c(OCc2ccccc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate?
The InChIKey is MHYAOHOMRZXEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O7SSi/c1-21(33)30-24(28(35)39-29(2,3)4)17-23-13-14-25(26(18-23)38-20-22-11-9-8-10-12-22)32-19-27(34)31(40(32,36)37)15-16-41(5,6)7/h8-14,18,24H,15-17,19-20H2,1-7H3,(H,30,33).
What are the key properties of tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate?
tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate has a molecular weight of 603.81 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate is sourced from PubChem (CID 68994528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).