2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate

C13H18N4O6 — CID 6997454

IUPAC2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=[NH+]/CC(=O)NCC(=O)[O-])C1=O
InChIInChI=1S/C13H18N4O6/c1-2-3-4-17-12(22)8(11(21)16-13(17)23)5-14-6-9(18)15-7-10(19)20/h5,8H,2-4,6-7H2,1H3,(H,15,18)(H,19,20)(H,16,21,23)/b14-5+/t8-/m1/s1
InChIKeyPYYDNJWMOOKBGX-VJYAUKRXSA-N
MW326.31 g/mol
LogP-4.50
Rot. Bonds8

About 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate

2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate (PubChem CID 6997454) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate
PubChem CID6997454
Molecular FormulaC13H18N4O6
Molecular Weight326.31 g/mol
Exact Mass326.12
IUPAC Name2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=[NH+]/CC(=O)NCC(=O)[O-])C1=O
InChIInChI=1S/C13H18N4O6/c1-2-3-4-17-12(22)8(11(21)16-13(17)23)5-14-6-9(18)15-7-10(19)20/h5,8H,2-4,6-7H2,1H3,(H,15,18)(H,19,20)(H,16,21,23)/b14-5+/t8-/m1/s1
InChIKeyPYYDNJWMOOKBGX-VJYAUKRXSA-N
XLogP-4.50
TPSA149.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-4.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate?
The IUPAC name of 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate (CID 6997454) is 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate.
What is the SMILES notation for 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate?
The canonical SMILES for 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate is CCCCN1C(=O)NC(=O)[C@@H](/C=[NH+]/CC(=O)NCC(=O)[O-])C1=O.
What is the InChIKey of 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate?
The InChIKey is PYYDNJWMOOKBGX-VJYAUKRXSA-N. The full InChI is InChI=1S/C13H18N4O6/c1-2-3-4-17-12(22)8(11(21)16-13(17)23)5-14-6-9(18)15-7-10(19)20/h5,8H,2-4,6-7H2,1H3,(H,15,18)(H,19,20)(H,16,21,23)/b14-5+/t8-/m1/s1.
What are the key properties of 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate?
2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate has a molecular weight of 326.31 g/mol, XLogP of -4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate is sourced from PubChem (CID 6997454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).