[2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate

C8H16N6O3 — CID 23321657

IUPAC[2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)CN(C)/C(N)=N/[H]
InChIInChI=1S/C8H16N6O3/c1-13(7(9)10)3-5(15)17-6(16)4-14(2)8(11)12/h3-4H2,1-2H3,(H3,9,10)(H3,11,12)
InChIKeyIZKUEVQFLTZEFF-UHFFFAOYSA-N
MW244.25 g/mol
LogP-2.29
Rot. Bonds4

About [2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate

[2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 23321657) has the molecular formula C8H16N6O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is [2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name[2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID23321657
Molecular FormulaC8H16N6O3
Molecular Weight244.25 g/mol
Exact Mass244.13
IUPAC Name[2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)CN(C)/C(N)=N/[H]
InChIInChI=1S/C8H16N6O3/c1-13(7(9)10)3-5(15)17-6(16)4-14(2)8(11)12/h3-4H2,1-2H3,(H3,9,10)(H3,11,12)
InChIKeyIZKUEVQFLTZEFF-UHFFFAOYSA-N
XLogP-2.29
TPSA149.59 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 ≤ 5-2.29
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-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of [2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate (CID 23321657) is [2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for [2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for [2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OC(=O)CN(C)/C(N)=N/[H].
What is the InChIKey of [2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is IZKUEVQFLTZEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O3/c1-13(7(9)10)3-5(15)17-6(16)4-14(2)8(11)12/h3-4H2,1-2H3,(H3,9,10)(H3,11,12).
What are the key properties of [2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate?
[2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 244.25 g/mol, XLogP of -2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[carbamimidoyl(methyl)amino]acetyl] 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 23321657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).