methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate

C9H15N3O4 — CID 122596247

IUPACmethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)/C(=N\C(C)=O)NC(C)=O
InChIInChI=1S/C9H15N3O4/c1-6(13)10-9(11-7(2)14)12(3)5-8(15)16-4/h5H2,1-4H3,(H,10,11,13,14)
InChIKeyRYGJYZNOYDAJIV-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.87
Rot. Bonds2

About methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate

methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate (PubChem CID 122596247) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
PubChem CID122596247
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)/C(=N\C(C)=O)NC(C)=O
InChIInChI=1S/C9H15N3O4/c1-6(13)10-9(11-7(2)14)12(3)5-8(15)16-4/h5H2,1-4H3,(H,10,11,13,14)
InChIKeyRYGJYZNOYDAJIV-UHFFFAOYSA-N
XLogP-0.87
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetic acid
CID 118336703
ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
CID 121478172
ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate
CID 121478243
methyl 2-[(N-ethyl-N,N'-dimethylcarbamimidoyl)amino]acetate
CID 142132196
acetyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate
CID 145117075
methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate
CID 155760084
methyl 2-[(N-acetylcarbamimidoyl)-methylamino]acetate
CID 173596867
methyl 2-[[N,N'-bis(methoxycarbonyl)carbamimidoyl]-methylamino]acetate
CID 173651053
2-[[N,N'-bis(methoxycarbonyl)carbamimidoyl]-methylamino]acetic acid
CID 173651054
methyl 2-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]amino]acetate
CID 174112978
Bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium
CID 101471855
Bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium
CID 101471856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate (CID 122596247) is methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate is COC(=O)CN(C)/C(=N\C(C)=O)NC(C)=O.
What is the InChIKey of methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate?
The InChIKey is RYGJYZNOYDAJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-6(13)10-9(11-7(2)14)12(3)5-8(15)16-4/h5H2,1-4H3,(H,10,11,13,14).
What are the key properties of methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate?
methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate has a molecular weight of 229.24 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate is sourced from PubChem (CID 122596247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).