2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid

C6H8N2O3 — CID 82280208

IUPAC2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid
SMILESCC(C)(C#N)NC(=O)C(=O)O
InChIInChI=1S/C6H8N2O3/c1-6(2,3-7)8-4(9)5(10)11/h1-2H3,(H,8,9)(H,10,11)
InChIKeyNIDVMFQXBHELCY-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.51
Rot. Bonds1

About 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid

2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid (PubChem CID 82280208) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid
PubChem CID82280208
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid
SMILESCC(C)(C#N)NC(=O)C(=O)O
InChIInChI=1S/C6H8N2O3/c1-6(2,3-7)8-4(9)5(10)11/h1-2H3,(H,8,9)(H,10,11)
InChIKeyNIDVMFQXBHELCY-UHFFFAOYSA-N
XLogP-0.51
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid?
The IUPAC name of 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid (CID 82280208) is 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid is CC(C)(C#N)NC(=O)C(=O)O.
What is the InChIKey of 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid?
The InChIKey is NIDVMFQXBHELCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-6(2,3-7)8-4(9)5(10)11/h1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid?
2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid has a molecular weight of 156.14 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-ylamino)-2-oxoacetic acid is sourced from PubChem (CID 82280208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).