(2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate

C11H13N4O6- — CID 7695415

IUPAC(2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate
SMILESCN1C(=O)C(/C=N/[C@H](CC(N)=O)C(=O)[O-])C(=O)N(C)C1=O
InChIInChI=1S/C11H14N4O6/c1-14-8(17)5(9(18)15(2)11(14)21)4-13-6(10(19)20)3-7(12)16/h4-6H,3H2,1-2H3,(H2,12,16)(H,19,20)/p-1/b13-4+/t6-/m1/s1
InChIKeyKBZCLYVTAHYJCS-ATKUDTDSSA-M
MW297.25 g/mol
LogP-3.28
Rot. Bonds5

About (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate

(2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate (PubChem CID 7695415) has the molecular formula C11H13N4O6- and a molecular weight of 297.25 g/mol. Its IUPAC name is (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate
PubChem CID7695415
Molecular FormulaC11H13N4O6-
Molecular Weight297.25 g/mol
Exact Mass297.08
IUPAC Name(2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate
SMILESCN1C(=O)C(/C=N/[C@H](CC(N)=O)C(=O)[O-])C(=O)N(C)C1=O
InChIInChI=1S/C11H14N4O6/c1-14-8(17)5(9(18)15(2)11(14)21)4-13-6(10(19)20)3-7(12)16/h4-6H,3H2,1-2H3,(H2,12,16)(H,19,20)/p-1/b13-4+/t6-/m1/s1
InChIKeyKBZCLYVTAHYJCS-ATKUDTDSSA-M
XLogP-3.28
TPSA153.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 5-3.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate?
The IUPAC name of (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate (CID 7695415) is (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate?
The canonical SMILES for (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate is CN1C(=O)C(/C=N/[C@H](CC(N)=O)C(=O)[O-])C(=O)N(C)C1=O.
What is the InChIKey of (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate?
The InChIKey is KBZCLYVTAHYJCS-ATKUDTDSSA-M. The full InChI is InChI=1S/C11H14N4O6/c1-14-8(17)5(9(18)15(2)11(14)21)4-13-6(10(19)20)3-7(12)16/h4-6H,3H2,1-2H3,(H2,12,16)(H,19,20)/p-1/b13-4+/t6-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate?
(2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate has a molecular weight of 297.25 g/mol, XLogP of -3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate is sourced from PubChem (CID 7695415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).