3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid

C23H24N2O3S — CID 59218020

IUPAC3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(-c2ccsc2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C23H24N2O3S/c1-17(20-6-2-18(3-7-20)14-24-12-10-23(26)27)25-28-15-19-4-8-21(9-5-19)22-11-13-29-16-22/h2-9,11,13,16,24H,10,12,14-15H2,1H3,(H,26,27)/b25-17+
InChIKeyGGRSEWWQANZBLS-KOEQRZSOSA-N
MW408.52 g/mol
LogP4.92
Rot. Bonds10

About 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid

3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid (PubChem CID 59218020) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
PubChem CID59218020
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(-c2ccsc2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C23H24N2O3S/c1-17(20-6-2-18(3-7-20)14-24-12-10-23(26)27)25-28-15-19-4-8-21(9-5-19)22-11-13-29-16-22/h2-9,11,13,16,24H,10,12,14-15H2,1H3,(H,26,27)/b25-17+
InChIKeyGGRSEWWQANZBLS-KOEQRZSOSA-N
XLogP4.92
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid (CID 59218020) is 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid is C/C(=N\OCc1ccc(-c2ccsc2)cc1)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The InChIKey is GGRSEWWQANZBLS-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-17(20-6-2-18(3-7-20)14-24-12-10-23(26)27)25-28-15-19-4-8-21(9-5-19)22-11-13-29-16-22/h2-9,11,13,16,24H,10,12,14-15H2,1H3,(H,26,27)/b25-17+.
What are the key properties of 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid has a molecular weight of 408.52 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 59218020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).