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

C10H13N3O5 — CID 15546603

IUPAC4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid
SMILESC/C(=N\CCCC(=O)O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H13N3O5/c1-5(11-4-2-3-6(14)15)7-8(16)12-10(18)13-9(7)17/h7H,2-4H2,1H3,(H,14,15)(H2,12,13,16,17,18)/b11-5+
InChIKeyKHGYTXJOKKCNTA-VZUCSPMQSA-N
MW255.23 g/mol
LogP-0.71
Rot. Bonds5

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

4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid (PubChem CID 15546603) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid
PubChem CID15546603
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid
SMILESC/C(=N\CCCC(=O)O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H13N3O5/c1-5(11-4-2-3-6(14)15)7-8(16)12-10(18)13-9(7)17/h7H,2-4H2,1H3,(H,14,15)(H2,12,13,16,17,18)/b11-5+
InChIKeyKHGYTXJOKKCNTA-VZUCSPMQSA-N
XLogP-0.71
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid?
The IUPAC name of 4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid (CID 15546603) is 4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid.
What is the SMILES notation for 4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid?
The canonical SMILES for 4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid is C/C(=N\CCCC(=O)O)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid?
The InChIKey is KHGYTXJOKKCNTA-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-5(11-4-2-3-6(14)15)7-8(16)12-10(18)13-9(7)17/h7H,2-4H2,1H3,(H,14,15)(H2,12,13,16,17,18)/b11-5+.
What are the key properties of 4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid?
4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid has a molecular weight of 255.23 g/mol, XLogP of -0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid is sourced from PubChem (CID 15546603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).