ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99

C12H24N2O4S2Tc — CID 23650814

IUPACethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
SMILESCCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC.[99Tc]
InChIInChI=1S/C12H24N2O4S2.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;/h9-10,13-14,19-20H,3-8H2,1-2H3;/t9-,10-;/m0./s1/i;1+1
InChIKeyXJWDOWMNLMLLBJ-WZQSHWORSA-N
MW423.37 g/mol
LogP-0.11
Rot. Bonds11

About ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99

ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99 (PubChem CID 23650814) has the molecular formula C12H24N2O4S2Tc and a molecular weight of 423.37 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
PubChem CID23650814
Molecular FormulaC12H24N2O4S2Tc
Molecular Weight423.37 g/mol
Exact Mass423.02
IUPAC Nameethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
SMILESCCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC.[99Tc]
InChIInChI=1S/C12H24N2O4S2.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;/h9-10,13-14,19-20H,3-8H2,1-2H3;/t9-,10-;/m0./s1/i;1+1
InChIKeyXJWDOWMNLMLLBJ-WZQSHWORSA-N
XLogP-0.11
TPSA76.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
CID 54495690
ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
CID 145330835
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87974217
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate
CID 87759744
ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
CID 10060925
ethyl 2-(propylamino)pentanoate
CID 21021838
1-phosphanyl-2-(propylamino)-3-sulfanylpropan-1-one
CID 91239993
ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate
CID 64668159
ethyl 2-(2-ethoxyethylamino)butanoate
CID 64668942
CID 172894479
CID 172894479
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99?
The IUPAC name of ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99 (CID 23650814) is ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99.
What is the SMILES notation for ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99?
The canonical SMILES for ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99 is CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC.[99Tc].
What is the InChIKey of ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99?
The InChIKey is XJWDOWMNLMLLBJ-WZQSHWORSA-N. The full InChI is InChI=1S/C12H24N2O4S2.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;/h9-10,13-14,19-20H,3-8H2,1-2H3;/t9-,10-;/m0./s1/i;1+1.
What are the key properties of ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99?
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99 has a molecular weight of 423.37 g/mol, XLogP of -0.11, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99 is sourced from PubChem (CID 23650814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).