(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate

C10H9N3O7-2 — CID 7694252

IUPAC(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate
SMILESCN1C(=O)NC(=O)[C@H](/C=N/[C@@H](CC(=O)[O-])C(=O)[O-])C1=O
InChIInChI=1S/C10H11N3O7/c1-13-8(17)4(7(16)12-10(13)20)3-11-5(9(18)19)2-6(14)15/h3-5H,2H2,1H3,(H,14,15)(H,18,19)(H,12,16,20)/p-2/b11-3+/t4-,5-/m0/s1
InChIKeyWJSMLGBLMNRCRN-JLAAMRNOSA-L
MW283.20 g/mol
LogP-4.36
Rot. Bonds5

About (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate

(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate (PubChem CID 7694252) has the molecular formula C10H9N3O7-2 and a molecular weight of 283.20 g/mol. Its IUPAC name is (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate
PubChem CID7694252
Molecular FormulaC10H9N3O7-2
Molecular Weight283.20 g/mol
Exact Mass283.05
IUPAC Name(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate
SMILESCN1C(=O)NC(=O)[C@H](/C=N/[C@@H](CC(=O)[O-])C(=O)[O-])C1=O
InChIInChI=1S/C10H11N3O7/c1-13-8(17)4(7(16)12-10(13)20)3-11-5(9(18)19)2-6(14)15/h3-5H,2H2,1H3,(H,14,15)(H,18,19)(H,12,16,20)/p-2/b11-3+/t4-,5-/m0/s1
InChIKeyWJSMLGBLMNRCRN-JLAAMRNOSA-L
XLogP-4.36
TPSA159.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 5-4.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate with MolForge

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Launch Full Analysis

Related Compounds

2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanedioate
CID 78455835
(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
(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]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate?
The IUPAC name of (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate (CID 7694252) is (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate.
What is the SMILES notation for (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate?
The canonical SMILES for (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate is CN1C(=O)NC(=O)[C@H](/C=N/[C@@H](CC(=O)[O-])C(=O)[O-])C1=O.
What is the InChIKey of (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate?
The InChIKey is WJSMLGBLMNRCRN-JLAAMRNOSA-L. The full InChI is InChI=1S/C10H11N3O7/c1-13-8(17)4(7(16)12-10(13)20)3-11-5(9(18)19)2-6(14)15/h3-5H,2H2,1H3,(H,14,15)(H,18,19)(H,12,16,20)/p-2/b11-3+/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate?
(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate has a molecular weight of 283.20 g/mol, XLogP of -4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioate is sourced from PubChem (CID 7694252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).