ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate

C16H18N2O5S — CID 23497584

IUPACethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate
SMILESCCOC(=O)C(N)Cc1ncccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18N2O5S/c1-2-22-16(19)13(17)11-14-15(9-6-10-18-14)23-24(20,21)12-7-4-3-5-8-12/h3-10,13H,2,11,17H2,1H3
InChIKeyBZTILMJELJOPQX-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.28
Rot. Bonds7

About ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate

ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate (PubChem CID 23497584) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate
PubChem CID23497584
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Nameethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate
SMILESCCOC(=O)C(N)Cc1ncccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18N2O5S/c1-2-22-16(19)13(17)11-14-15(9-6-10-18-14)23-24(20,21)12-7-4-3-5-8-12/h3-10,13H,2,11,17H2,1H3
InChIKeyBZTILMJELJOPQX-UHFFFAOYSA-N
XLogP1.28
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate 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-[(4-Methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
CID 19349879
[2-[(4-Benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
CID 19349882
Ethyl N-(Diphenylmethylene)-2-amino-3-(5-benzenesulphonyloxypyrid-2-yl)propionate
CID 23497591
Ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate
CID 54093143
[6-[(4-Methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
CID 54572195
[6-[[4-(2-Methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate
CID 57293184
2-Amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoic acid
CID 88121296
2-Amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoic acid
CID 88121297
[2-[[4-(2-Methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate
CID 88254736
methyl (2S)-2-amino-3-(3-hydroxy-2-pyridinyl)propanoate
CID 123211096
2-Amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid
CID 178072423
tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate
CID 11156992

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate (CID 23497584) is ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate is CCOC(=O)C(N)Cc1ncccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
The InChIKey is BZTILMJELJOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-2-22-16(19)13(17)11-14-15(9-6-10-18-14)23-24(20,21)12-7-4-3-5-8-12/h3-10,13H,2,11,17H2,1H3.
What are the key properties of ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate has a molecular weight of 350.40 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[3-(benzenesulfonyloxy)-2-pyridinyl]propanoate is sourced from PubChem (CID 23497584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).