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

C11H15N3O5 — CID 7001266

IUPAC4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
SMILESCN1C(=O)C(/C=N/CCCC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C11H15N3O5/c1-13-9(17)7(10(18)14(2)11(13)19)6-12-5-3-4-8(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)/b12-6+
InChIKeyBANONKNPFDKKOU-WUXMJOGZSA-N
MW269.26 g/mol
LogP-0.41
Rot. Bonds5

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

4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid (PubChem CID 7001266) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
PubChem CID7001266
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
SMILESCN1C(=O)C(/C=N/CCCC(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C11H15N3O5/c1-13-9(17)7(10(18)14(2)11(13)19)6-12-5-3-4-8(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)/b12-6+
InChIKeyBANONKNPFDKKOU-WUXMJOGZSA-N
XLogP-0.41
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4,6-Trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
CID 7369997
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetic acid
CID 6991365
4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
CID 7001265
6-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]hexanoic acid
CID 7370043
(2S)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid
CID 7695413
(2R)-4-amino-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]-4-oxobutanoic acid
CID 7695416
4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneazaniumyl]butanoate
CID 38990239
3-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
CID 42427714
2-(1-methyl-2,6-dioxo-5H-pyrimidin-5-yl)acetic acid
CID 74566727

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid?
The IUPAC name of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid (CID 7001266) is 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid?
The canonical SMILES for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid is CN1C(=O)C(/C=N/CCCC(=O)O)C(=O)N(C)C1=O.
What is the InChIKey of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid?
The InChIKey is BANONKNPFDKKOU-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-13-9(17)7(10(18)14(2)11(13)19)6-12-5-3-4-8(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)/b12-6+.
What are the key properties of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid?
4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid is sourced from PubChem (CID 7001266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).