ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate

C10H14N2O5 — CID 135976747

IUPACethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate
SMILESCCOC(=O)CC(O)=C(/C=N/C(C)=O)C(N)=O
InChIInChI=1S/C10H14N2O5/c1-3-17-9(15)4-8(14)7(10(11)16)5-12-6(2)13/h5,14H,3-4H2,1-2H3,(H2,11,16)/b8-7?,12-5+
InChIKeyNVHNRZWDTYXIAR-MUCPDKHXSA-N
MW242.23 g/mol
LogP-0.15
Rot. Bonds5

About ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate

ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate (PubChem CID 135976747) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate.

Molecular Properties

Compound Nameethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate
PubChem CID135976747
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Nameethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate
SMILESCCOC(=O)CC(O)=C(/C=N/C(C)=O)C(N)=O
InChIInChI=1S/C10H14N2O5/c1-3-17-9(15)4-8(14)7(10(11)16)5-12-6(2)13/h5,14H,3-4H2,1-2H3,(H2,11,16)/b8-7?,12-5+
InChIKeyNVHNRZWDTYXIAR-MUCPDKHXSA-N
XLogP-0.15
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate 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

diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate
CID 135499446
ethyl (E)-3,4-dichlorobut-3-enoate
CID 165347749
ethyl 4-chloro-3-hydroxybut-3-enoate
CID 173003599
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
CID 118525431
CID 118525431
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate
CID 135553583
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
benzene;ethyl 3-oxobutanoate
CID 142838221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate?
The IUPAC name of ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate (CID 135976747) is ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate.
What is the SMILES notation for ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate?
The canonical SMILES for ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate is CCOC(=O)CC(O)=C(/C=N/C(C)=O)C(N)=O.
What is the InChIKey of ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate?
The InChIKey is NVHNRZWDTYXIAR-MUCPDKHXSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-3-17-9(15)4-8(14)7(10(11)16)5-12-6(2)13/h5,14H,3-4H2,1-2H3,(H2,11,16)/b8-7?,12-5+.
What are the key properties of ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate?
ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate has a molecular weight of 242.23 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate is sourced from PubChem (CID 135976747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).