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

C10H11N3O7 — CID 7694253

IUPAC(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
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)/b11-3+/t4-,5-/m0/s1
InChIKeyWJSMLGBLMNRCRN-JLAAMRNOSA-N
MW285.21 g/mol
LogP-1.69
Rot. Bonds5

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

(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid (PubChem CID 7694253) has the molecular formula C10H11N3O7 and a molecular weight of 285.21 g/mol. Its IUPAC name is (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
PubChem CID7694253
Molecular FormulaC10H11N3O7
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Name(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid
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)/b11-3+/t4-,5-/m0/s1
InChIKeyWJSMLGBLMNRCRN-JLAAMRNOSA-N
XLogP-1.69
TPSA153.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
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 (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid 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]butanedioate
CID 7694252
(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]butanedioic acid?
The IUPAC name of (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid (CID 7694253) is (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid 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]butanedioic acid?
The InChIKey is WJSMLGBLMNRCRN-JLAAMRNOSA-N. 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)/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]butanedioic acid?
(2S)-2-[[(5S)-1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]butanedioic acid has a molecular weight of 285.21 g/mol, XLogP of -1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]butanedioic acid is sourced from PubChem (CID 7694253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).