2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne

C17H16N2O3 — CID 91238594

IUPAC2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne
SMILESCC#CC#CC#CC#CC#CC.[2H]C([2H])(C(N)=O)C([2H])([2H])C([2H])(N)C(=O)O
InChIInChI=1S/C12H6.C5H10N2O3/c1-3-5-7-9-11-12-10-8-6-4-2;6-3(5(9)10)1-2-4(7)8/h1-2H3;3H,1-2,6H2,(H2,7,8)(H,9,10)/i;1D2,2D2,3D
InChIKeyXMSXSOFGTSYJGR-HRLYDTNGSA-N
MW301.36 g/mol
LogP-0.29
Rot. Bonds4

About 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne

2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne (PubChem CID 91238594) has the molecular formula C17H16N2O3 and a molecular weight of 301.36 g/mol. Its IUPAC name is 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne.

Molecular Properties

Compound Name2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne
PubChem CID91238594
Molecular FormulaC17H16N2O3
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne
SMILESCC#CC#CC#CC#CC#CC.[2H]C([2H])(C(N)=O)C([2H])([2H])C([2H])(N)C(=O)O
InChIInChI=1S/C12H6.C5H10N2O3/c1-3-5-7-9-11-12-10-8-6-4-2;6-3(5(9)10)1-2-4(7)8/h1-2H3;3H,1-2,6H2,(H2,7,8)(H,9,10)/i;1D2,2D2,3D
InChIKeyXMSXSOFGTSYJGR-HRLYDTNGSA-N
XLogP-0.29
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne?
The IUPAC name of 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne (CID 91238594) is 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne.
What is the SMILES notation for 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne?
The canonical SMILES for 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne is CC#CC#CC#CC#CC#CC.[2H]C([2H])(C(N)=O)C([2H])([2H])C([2H])(N)C(=O)O.
What is the InChIKey of 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne?
The InChIKey is XMSXSOFGTSYJGR-HRLYDTNGSA-N. The full InChI is InChI=1S/C12H6.C5H10N2O3/c1-3-5-7-9-11-12-10-8-6-4-2;6-3(5(9)10)1-2-4(7)8/h1-2H3;3H,1-2,6H2,(H2,7,8)(H,9,10)/i;1D2,2D2,3D.
What are the key properties of 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne?
2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne has a molecular weight of 301.36 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid;dodeca-2,4,6,8,10-pentayne is sourced from PubChem (CID 91238594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).