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

C4H8N3O2- — CID 23104001

IUPAC2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESC/N=C(\N)NCC(=O)[O-]
InChIInChI=1S/C4H9N3O2/c1-6-4(5)7-2-3(8)9/h2H2,1H3,(H,8,9)(H3,5,6,7)/p-1
InChIKeyWTTORNNXKFYEPW-UHFFFAOYSA-M
MW130.13 g/mol
LogP-2.73
Rot. Bonds2

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

2-[(N'-methylcarbamimidoyl)amino]acetate (PubChem CID 23104001) has the molecular formula C4H8N3O2- and a molecular weight of 130.13 g/mol. Its IUPAC name is 2-[(N'-methylcarbamimidoyl)amino]acetate.

Molecular Properties

Compound Name2-[(N'-methylcarbamimidoyl)amino]acetate
PubChem CID23104001
Molecular FormulaC4H8N3O2-
Molecular Weight130.13 g/mol
Exact Mass130.06
IUPAC Name2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESC/N=C(\N)NCC(=O)[O-]
InChIInChI=1S/C4H9N3O2/c1-6-4(5)7-2-3(8)9/h2H2,1H3,(H,8,9)(H3,5,6,7)/p-1
InChIKeyWTTORNNXKFYEPW-UHFFFAOYSA-M
XLogP-2.73
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.13
LogP ≤ 5-2.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]acetate?
The IUPAC name of 2-[(N'-methylcarbamimidoyl)amino]acetate (CID 23104001) is 2-[(N'-methylcarbamimidoyl)amino]acetate.
What is the SMILES notation for 2-[(N'-methylcarbamimidoyl)amino]acetate?
The canonical SMILES for 2-[(N'-methylcarbamimidoyl)amino]acetate is C/N=C(\N)NCC(=O)[O-].
What is the InChIKey of 2-[(N'-methylcarbamimidoyl)amino]acetate?
The InChIKey is WTTORNNXKFYEPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9N3O2/c1-6-4(5)7-2-3(8)9/h2H2,1H3,(H,8,9)(H3,5,6,7)/p-1.
What are the key properties of 2-[(N'-methylcarbamimidoyl)amino]acetate?
2-[(N'-methylcarbamimidoyl)amino]acetate has a molecular weight of 130.13 g/mol, XLogP of -2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N'-methylcarbamimidoyl)amino]acetate is sourced from PubChem (CID 23104001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).