(2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid

C11H14N4O6 — CID 7695413

IUPAC(2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid
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)/b13-4+/t6-/m0/s1
InChIKeyKBZCLYVTAHYJCS-MBLXYFMPSA-N
MW298.26 g/mol
LogP-1.95
Rot. Bonds5

About (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid (PubChem CID 7695413) has the molecular formula C11H14N4O6 and a molecular weight of 298.26 g/mol. Its IUPAC name is (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid
PubChem CID7695413
Molecular FormulaC11H14N4O6
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name(2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid
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)/b13-4+/t6-/m0/s1
InChIKeyKBZCLYVTAHYJCS-MBLXYFMPSA-N
XLogP-1.95
TPSA150.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
CID 7001266
(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168421
(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
CID 7168423
(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7556495
(2S)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7556496
(2R)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7556497
(2R)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7556498
(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7694252
(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7694253
(2R)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate
CID 7694254
(2R)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
CID 7694255
(2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoate
CID 7695412

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid (CID 7695413) is (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid 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 (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid?
The InChIKey is KBZCLYVTAHYJCS-MBLXYFMPSA-N. 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)/b13-4+/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid has a molecular weight of 298.26 g/mol, XLogP of -1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid is sourced from PubChem (CID 7695413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).