dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate

C15H19NO5Te — CID 50994666

IUPACdimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate
SMILESCOC(=O)C[C@H](NC(=O)CC[Te]c1ccccc1)C(=O)OC
InChIInChI=1S/C15H19NO5Te/c1-20-14(18)10-12(15(19)21-2)16-13(17)8-9-22-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyXCGSSBDGIGMVKP-LBPRGKRZSA-N
MW420.92 g/mol
LogP0.05
Rot. Bonds8

About dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate

dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate (PubChem CID 50994666) has the molecular formula C15H19NO5Te and a molecular weight of 420.92 g/mol. Its IUPAC name is dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate
PubChem CID50994666
Molecular FormulaC15H19NO5Te
Molecular Weight420.92 g/mol
Exact Mass423.03
IUPAC Namedimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate
SMILESCOC(=O)C[C@H](NC(=O)CC[Te]c1ccccc1)C(=O)OC
InChIInChI=1S/C15H19NO5Te/c1-20-14(18)10-12(15(19)21-2)16-13(17)8-9-22-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyXCGSSBDGIGMVKP-LBPRGKRZSA-N
XLogP0.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate?
The IUPAC name of dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate (CID 50994666) is dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate is COC(=O)C[C@H](NC(=O)CC[Te]c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate?
The InChIKey is XCGSSBDGIGMVKP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO5Te/c1-20-14(18)10-12(15(19)21-2)16-13(17)8-9-22-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate?
dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate has a molecular weight of 420.92 g/mol, XLogP of 0.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(3-phenyltellanylpropanoylamino)butanedioate is sourced from PubChem (CID 50994666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).