methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate

C11H14N4O4 — CID 131735591

IUPACmethyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(/C(N)=N\O)cn1
InChIInChI=1S/C11H14N4O4/c1-19-10(17)5-4-9(16)14-8-3-2-7(6-13-8)11(12)15-18/h2-3,6,18H,4-5H2,1H3,(H2,12,15)(H,13,14,16)
InChIKeyURQAAFLTFHIJHV-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.07
Rot. Bonds5

About methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate

methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate (PubChem CID 131735591) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate
PubChem CID131735591
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Namemethyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(/C(N)=N\O)cn1
InChIInChI=1S/C11H14N4O4/c1-19-10(17)5-4-9(16)14-8-3-2-7(6-13-8)11(12)15-18/h2-3,6,18H,4-5H2,1H3,(H2,12,15)(H,13,14,16)
InChIKeyURQAAFLTFHIJHV-UHFFFAOYSA-N
XLogP0.07
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate 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-chloro-N-[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]acetamide
CID 74401488
[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamic acid
CID 135183930
methyl 4-[(5-methyl-2-pyridinyl)amino]-4-oxobutanoate
CID 47150722
N-[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]benzamide
CID 74018813
methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate
CID 90061168
methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)-2-pyridinyl]amino]butanoate
CID 89444199
ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 144568230
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate
CID 89443941
methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate
CID 87813705
5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005050
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 46945588

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate (CID 131735591) is methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(/C(N)=N\O)cn1.
What is the InChIKey of methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate?
The InChIKey is URQAAFLTFHIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-19-10(17)5-4-9(16)14-8-3-2-7(6-13-8)11(12)15-18/h2-3,6,18H,4-5H2,1H3,(H2,12,15)(H,13,14,16).
What are the key properties of methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate?
methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate has a molecular weight of 266.26 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate is sourced from PubChem (CID 131735591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).