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

C8H15N3O3 — CID 25005546

IUPAC[2-[carbamimidoyl(methyl)amino]acetyl] butanoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)CCC
InChIInChI=1S/C8H15N3O3/c1-3-4-6(12)14-7(13)5-11(2)8(9)10/h3-5H2,1-2H3,(H3,9,10)
InChIKeyYUUVURNOUHULKZ-UHFFFAOYSA-N
MW201.23 g/mol
LogP-0.32
Rot. Bonds4

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

[2-[carbamimidoyl(methyl)amino]acetyl] butanoate (PubChem CID 25005546) has the molecular formula C8H15N3O3 and a molecular weight of 201.23 g/mol. Its IUPAC name is [2-[carbamimidoyl(methyl)amino]acetyl] butanoate.

Molecular Properties

Compound Name[2-[carbamimidoyl(methyl)amino]acetyl] butanoate
PubChem CID25005546
Molecular FormulaC8H15N3O3
Molecular Weight201.23 g/mol
Exact Mass201.11
IUPAC Name[2-[carbamimidoyl(methyl)amino]acetyl] butanoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)CCC
InChIInChI=1S/C8H15N3O3/c1-3-4-6(12)14-7(13)5-11(2)8(9)10/h3-5H2,1-2H3,(H3,9,10)
InChIKeyYUUVURNOUHULKZ-UHFFFAOYSA-N
XLogP-0.32
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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] butanoate?
The IUPAC name of [2-[carbamimidoyl(methyl)amino]acetyl] butanoate (CID 25005546) is [2-[carbamimidoyl(methyl)amino]acetyl] butanoate.
What is the SMILES notation for [2-[carbamimidoyl(methyl)amino]acetyl] butanoate?
The canonical SMILES for [2-[carbamimidoyl(methyl)amino]acetyl] butanoate is [H]/N=C(\N)N(C)CC(=O)OC(=O)CCC.
What is the InChIKey of [2-[carbamimidoyl(methyl)amino]acetyl] butanoate?
The InChIKey is YUUVURNOUHULKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3/c1-3-4-6(12)14-7(13)5-11(2)8(9)10/h3-5H2,1-2H3,(H3,9,10).
What are the key properties of [2-[carbamimidoyl(methyl)amino]acetyl] butanoate?
[2-[carbamimidoyl(methyl)amino]acetyl] butanoate has a molecular weight of 201.23 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[carbamimidoyl(methyl)amino]acetyl] butanoate is sourced from PubChem (CID 25005546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).