acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate

C8H13N3O4 — CID 145117075

IUPACacetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate
SMILES[H]/N=C(\NC(C)=O)N(C)CC(=O)OC(C)=O
InChIInChI=1S/C8H13N3O4/c1-5(12)10-8(9)11(3)4-7(14)15-6(2)13/h4H2,1-3H3,(H2,9,10,12)
InChIKeyZUYKXLBLBTWDNZ-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.92
Rot. Bonds2

About acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate

acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate (PubChem CID 145117075) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate.

Molecular Properties

Compound Nameacetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate
PubChem CID145117075
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Nameacetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate
SMILES[H]/N=C(\NC(C)=O)N(C)CC(=O)OC(C)=O
InChIInChI=1S/C8H13N3O4/c1-5(12)10-8(9)11(3)4-7(14)15-6(2)13/h4H2,1-3H3,(H2,9,10,12)
InChIKeyZUYKXLBLBTWDNZ-UHFFFAOYSA-N
XLogP-0.92
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
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 acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate?
The IUPAC name of acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate (CID 145117075) is acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate.
What is the SMILES notation for acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate?
The canonical SMILES for acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate is [H]/N=C(\NC(C)=O)N(C)CC(=O)OC(C)=O.
What is the InChIKey of acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate?
The InChIKey is ZUYKXLBLBTWDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-5(12)10-8(9)11(3)4-7(14)15-6(2)13/h4H2,1-3H3,(H2,9,10,12).
What are the key properties of acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate?
acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate has a molecular weight of 215.21 g/mol, XLogP of -0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate is sourced from PubChem (CID 145117075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).