5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid

C8H15N3O3 — CID 121487910

IUPAC5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid
SMILES[2H]C([2H])([2H])N(/C(N)=N/CCCC(=O)C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C8H15N3O3/c1-11(2)8(9)10-5-3-4-6(12)7(13)14/h3-5H2,1-2H3,(H2,9,10)(H,13,14)/i1D3,2D3
InChIKeyGLWRPXRMUUZNMD-WFGJKAKNSA-N
MW207.26 g/mol
LogP-0.70
Rot. Bonds7

About 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid

5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid (PubChem CID 121487910) has the molecular formula C8H15N3O3 and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid.

Molecular Properties

Compound Name5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid
PubChem CID121487910
Molecular FormulaC8H15N3O3
Molecular Weight207.26 g/mol
Exact Mass207.15
IUPAC Name5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid
SMILES[2H]C([2H])([2H])N(/C(N)=N/CCCC(=O)C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C8H15N3O3/c1-11(2)8(9)10-5-3-4-6(12)7(13)14/h3-5H2,1-2H3,(H2,9,10)(H,13,14)/i1D3,2D3
InChIKeyGLWRPXRMUUZNMD-WFGJKAKNSA-N
XLogP-0.70
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

copper;2-oxohexanoic acid
CID 88811226
2-butyl-1,1-dimethylguanidine;hydroiodide
CID 130748355
CID 156592344
CID 156592344
ethyl 2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoate
CID 176570974
2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid
CID 72590955
5-hydroxy-2-oxopentanoic acid
CID 23572080
2-amino-5-(1-aminoethylideneamino)pentanoic acid;2-(3-carboxypropanoylamino)-5-(diaminomethylideneamino)pentanoic acid;5-(diaminomethylideneamino)-2-oxopentanoic acid
CID 157491089
6-amino-2-oxoheptanoic acid
CID 87327623
5-(carbamoylamino)-2-oxopentanoic acid
CID 13154348
2-oxotricosanoic acid
CID 5312932
2-oxoheptadecanoic acid
CID 5312901
bis(trideuteriomethyl)carbamic acid
CID 150107082

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid?
The IUPAC name of 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid (CID 121487910) is 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid.
What is the SMILES notation for 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid?
The canonical SMILES for 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid is [2H]C([2H])([2H])N(/C(N)=N/CCCC(=O)C(=O)O)C([2H])([2H])[2H].
What is the InChIKey of 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid?
The InChIKey is GLWRPXRMUUZNMD-WFGJKAKNSA-N. The full InChI is InChI=1S/C8H15N3O3/c1-11(2)8(9)10-5-3-4-6(12)7(13)14/h3-5H2,1-2H3,(H2,9,10)(H,13,14)/i1D3,2D3.
What are the key properties of 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid?
5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid has a molecular weight of 207.26 g/mol, XLogP of -0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]-2-oxopentanoic acid is sourced from PubChem (CID 121487910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).