carbamimidoyl 2-acetamidoacetate

C5H9N3O3 — CID 141431233

IUPACcarbamimidoyl 2-acetamidoacetate
SMILES[H]/N=C(\N)OC(=O)CNC(C)=O
InChIInChI=1S/C5H9N3O3/c1-3(9)8-2-4(10)11-5(6)7/h2H2,1H3,(H3,6,7)(H,8,9)
InChIKeyNKCHCPYSRHXHJT-UHFFFAOYSA-N
MW159.15 g/mol
LogP-1.44
Rot. Bonds2

About carbamimidoyl 2-acetamidoacetate

carbamimidoyl 2-acetamidoacetate (PubChem CID 141431233) has the molecular formula C5H9N3O3 and a molecular weight of 159.15 g/mol. Its IUPAC name is carbamimidoyl 2-acetamidoacetate.

Molecular Properties

Compound Namecarbamimidoyl 2-acetamidoacetate
PubChem CID141431233
Molecular FormulaC5H9N3O3
Molecular Weight159.15 g/mol
Exact Mass159.06
IUPAC Namecarbamimidoyl 2-acetamidoacetate
SMILES[H]/N=C(\N)OC(=O)CNC(C)=O
InChIInChI=1S/C5H9N3O3/c1-3(9)8-2-4(10)11-5(6)7/h2H2,1H3,(H3,6,7)(H,8,9)
InChIKeyNKCHCPYSRHXHJT-UHFFFAOYSA-N
XLogP-1.44
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze carbamimidoyl 2-acetamidoacetate 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

carbamimidoyl pentanoate;copper
CID 175946944
carbamimidoyl N-aminocarbamate
CID 174816859
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2-ethoxy-2-oxoethyl) 2-acetamidoacetate
CID 4227127
prop-2-ynyl 2-acetamidoacetate
CID 131210561
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
acetamide;2-acetamidoacetic acid;acetic acid
CID 172851562
propan-2-yl 2-acetamidoethaneperoxoate
CID 160931805
2-acetamidoacetamide;methylaminomethanol
CID 143571891
carbamimidoyl (1Z)-ethanehydrazonate
CID 67943615
ethyl 2-[(2-acetamidoacetyl)-methylamino]acetate
CID 55207467
carbamimidoyl N-benzylcarbamate
CID 68502456

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl 2-acetamidoacetate?
The IUPAC name of carbamimidoyl 2-acetamidoacetate (CID 141431233) is carbamimidoyl 2-acetamidoacetate.
What is the SMILES notation for carbamimidoyl 2-acetamidoacetate?
The canonical SMILES for carbamimidoyl 2-acetamidoacetate is [H]/N=C(\N)OC(=O)CNC(C)=O.
What is the InChIKey of carbamimidoyl 2-acetamidoacetate?
The InChIKey is NKCHCPYSRHXHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O3/c1-3(9)8-2-4(10)11-5(6)7/h2H2,1H3,(H3,6,7)(H,8,9).
What are the key properties of carbamimidoyl 2-acetamidoacetate?
carbamimidoyl 2-acetamidoacetate has a molecular weight of 159.15 g/mol, XLogP of -1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl 2-acetamidoacetate is sourced from PubChem (CID 141431233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).