(2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium

C12H21N2O5S2Tc-5 — CID 155491161

IUPAC(2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium
SMILESCCOC(=O)[C@H](C[S-])[N-]CCN[C@@H](C[S-])C(=O)OCC.[O-2].[Tc]
InChIInChI=1S/C12H23N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13,19-20H,3-8H2,1-2H3;;/q-1;-2;/p-2/t9-,10-;;/m0../s1
InChIKeyXEKMUJPXHWYRNO-BZDVOYDHSA-L
MW435.44 g/mol
LogP-0.21
Rot. Bonds11

About (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium

(2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium (PubChem CID 155491161) has the molecular formula C12H21N2O5S2Tc-5 and a molecular weight of 435.44 g/mol. Its IUPAC name is (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium.

Molecular Properties

Compound Name(2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium
PubChem CID155491161
Molecular FormulaC12H21N2O5S2Tc-5
Molecular Weight435.44 g/mol
Exact Mass434.00
IUPAC Name(2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium
SMILESCCOC(=O)[C@H](C[S-])[N-]CCN[C@@H](C[S-])C(=O)OCC.[O-2].[Tc]
InChIInChI=1S/C12H23N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13,19-20H,3-8H2,1-2H3;;/q-1;-2;/p-2/t9-,10-;;/m0../s1
InChIKeyXEKMUJPXHWYRNO-BZDVOYDHSA-L
XLogP-0.21
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium?
The IUPAC name of (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium (CID 155491161) is (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium.
What is the SMILES notation for (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium?
The canonical SMILES for (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium is CCOC(=O)[C@H](C[S-])[N-]CCN[C@@H](C[S-])C(=O)OCC.[O-2].[Tc].
What is the InChIKey of (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium?
The InChIKey is XEKMUJPXHWYRNO-BZDVOYDHSA-L. The full InChI is InChI=1S/C12H23N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13,19-20H,3-8H2,1-2H3;;/q-1;-2;/p-2/t9-,10-;;/m0../s1.
What are the key properties of (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium?
(2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium has a molecular weight of 435.44 g/mol, XLogP of -0.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethoxy-2-[2-[(2R)-1-ethoxy-1-oxo-3-sulfidopropan-2-yl]azanidylethylamino]-3-oxopropane-1-thiolate;oxygen(2-);technetium is sourced from PubChem (CID 155491161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).