2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid

C8H13N3O4 — CID 118336703

IUPAC2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid
SMILESCC(=O)/N=C(/NC(C)=O)N(C)CC(=O)O
InChIInChI=1S/C8H13N3O4/c1-5(12)9-8(10-6(2)13)11(3)4-7(14)15/h4H2,1-3H3,(H,14,15)(H,9,10,12,13)
InChIKeySAJGSGWGIHYZIX-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.96
Rot. Bonds2

About 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid

2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid (PubChem CID 118336703) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid
PubChem CID118336703
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid
SMILESCC(=O)/N=C(/NC(C)=O)N(C)CC(=O)O
InChIInChI=1S/C8H13N3O4/c1-5(12)9-8(10-6(2)13)11(3)4-7(14)15/h4H2,1-3H3,(H,14,15)(H,9,10,12,13)
InChIKeySAJGSGWGIHYZIX-UHFFFAOYSA-N
XLogP-0.96
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.96
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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Related Compounds

2-[(N'-acetylcarbamimidoyl)-methylamino]acetic acid
CID 53353192
2-[(1-Methyl-4-oxoimidazolidin-2-ylidene)amino]acetic acid
CID 136593680
2-[6-(Dimethylamino)-2,4-dioxo-1,3,5-triazin-1-yl]acetic acid
CID 59889573
2-[(N,N'-dimethylcarbamimidoyl)-methylamino]acetic acid
CID 118461681
ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
CID 121478172
methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
CID 122596247
2-[[4-(carboxymethylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]acetic acid
CID 136422817
2-[(N-acetylcarbamimidoyl)-methylamino]acetic acid
CID 140413276
acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate
CID 145117075
2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid
CID 155759929
2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid
CID 155759994
2-[carbamimidoyl(methyl)amino]acetic acid;2-[(N,N'-dimethylcarbamimidoyl)-methylamino]acetic acid
CID 161212867

Frequently Asked Questions

What is the IUPAC name of 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid (CID 118336703) is 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid is CC(=O)/N=C(/NC(C)=O)N(C)CC(=O)O.
What is the InChIKey of 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid?
The InChIKey is SAJGSGWGIHYZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-5(12)9-8(10-6(2)13)11(3)4-7(14)15/h4H2,1-3H3,(H,14,15)(H,9,10,12,13).
What are the key properties of 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid?
2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid has a molecular weight of 215.21 g/mol, XLogP of -0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid is sourced from PubChem (CID 118336703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).