acetyl 2-[carbamimidoyl(methyl)amino]acetate

C6H11N3O3 — CID 57484124

IUPACacetyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(C)=O
InChIInChI=1S/C6H11N3O3/c1-4(10)12-5(11)3-9(2)6(7)8/h3H2,1-2H3,(H3,7,8)
InChIKeyKKABLPXISMJSII-UHFFFAOYSA-N
MW173.17 g/mol
LogP-1.10
Rot. Bonds2

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

acetyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 57484124) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is acetyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Nameacetyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID57484124
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Nameacetyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(C)=O
InChIInChI=1S/C6H11N3O3/c1-4(10)12-5(11)3-9(2)6(7)8/h3H2,1-2H3,(H3,7,8)
InChIKeyKKABLPXISMJSII-UHFFFAOYSA-N
XLogP-1.10
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.10
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 acetyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of acetyl 2-[carbamimidoyl(methyl)amino]acetate (CID 57484124) is acetyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for acetyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for acetyl 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OC(C)=O.
What is the InChIKey of acetyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is KKABLPXISMJSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-4(10)12-5(11)3-9(2)6(7)8/h3H2,1-2H3,(H3,7,8).
What are the key properties of acetyl 2-[carbamimidoyl(methyl)amino]acetate?
acetyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 173.17 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 57484124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).