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

C11H13N3O7 — CID 7168423

IUPAC(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
SMILESCN1C(=O)C(/C=N/[C@H](CC(=O)O)C(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4-6H,3H2,1-2H3,(H,15,16)(H,19,20)/b12-4+/t6-/m1/s1
InChIKeyOJUKTYIGMHSHNU-YZXZPUIHSA-N
MW299.24 g/mol
LogP-1.35
Rot. Bonds5

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

(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid (PubChem CID 7168423) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is (2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
PubChem CID7168423
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid
SMILESCN1C(=O)C(/C=N/[C@H](CC(=O)O)C(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4-6H,3H2,1-2H3,(H,15,16)(H,19,20)/b12-4+/t6-/m1/s1
InChIKeyOJUKTYIGMHSHNU-YZXZPUIHSA-N
XLogP-1.35
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-1.35
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'}

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

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Related Compounds

2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 78455835
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
CID 6991365
(2S)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 7168420
(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]butanedioate
CID 7168422
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid?
The IUPAC name of (2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid (CID 7168423) is (2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid is CN1C(=O)C(/C=N/[C@H](CC(=O)O)C(=O)O)C(=O)N(C)C1=O.
What is the InChIKey of (2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid?
The InChIKey is OJUKTYIGMHSHNU-YZXZPUIHSA-N. The full InChI is InChI=1S/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4-6H,3H2,1-2H3,(H,15,16)(H,19,20)/b12-4+/t6-/m1/s1.
What are the key properties of (2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid?
(2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid has a molecular weight of 299.24 g/mol, XLogP of -1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioic acid is sourced from PubChem (CID 7168423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).