[2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate

C8H16N6O3 — CID 87579218

IUPAC[2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESC/N=C(\N)NCC(=O)OC(=O)CN/C(N)=N/C
InChIInChI=1S/C8H16N6O3/c1-11-7(9)13-3-5(15)17-6(16)4-14-8(10)12-2/h3-4H2,1-2H3,(H3,9,11,13)(H3,10,12,14)
InChIKeyYWTKOIRUCSSYOB-UHFFFAOYSA-N
MW244.25 g/mol
LogP-2.88
Rot. Bonds4

About [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate

[2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate (PubChem CID 87579218) has the molecular formula C8H16N6O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate
PubChem CID87579218
Molecular FormulaC8H16N6O3
Molecular Weight244.25 g/mol
Exact Mass244.13
IUPAC Name[2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESC/N=C(\N)NCC(=O)OC(=O)CN/C(N)=N/C
InChIInChI=1S/C8H16N6O3/c1-11-7(9)13-3-5(15)17-6(16)4-14-8(10)12-2/h3-4H2,1-2H3,(H3,9,11,13)(H3,10,12,14)
InChIKeyYWTKOIRUCSSYOB-UHFFFAOYSA-N
XLogP-2.88
TPSA144.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-2.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate?
The IUPAC name of [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate (CID 87579218) is [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate.
What is the SMILES notation for [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate?
The canonical SMILES for [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate is C/N=C(\N)NCC(=O)OC(=O)CN/C(N)=N/C.
What is the InChIKey of [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate?
The InChIKey is YWTKOIRUCSSYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O3/c1-11-7(9)13-3-5(15)17-6(16)4-14-8(10)12-2/h3-4H2,1-2H3,(H3,9,11,13)(H3,10,12,14).
What are the key properties of [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate?
[2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate has a molecular weight of 244.25 g/mol, XLogP of -2.88, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(N'-methylcarbamimidoyl)amino]acetyl] 2-[(N'-methylcarbamimidoyl)amino]acetate is sourced from PubChem (CID 87579218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).