ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate

C16H18N2O5S — CID 54093143

IUPACethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C16H18N2O5S/c1-2-22-16(19)15(17)10-12-8-9-13(11-18-12)23-24(20,21)14-6-4-3-5-7-14/h3-9,11,15H,2,10,17H2,1H3
InChIKeyMVGVQQNFBBKRDZ-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.28
Rot. Bonds7

About ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate

ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate (PubChem CID 54093143) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate
PubChem CID54093143
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Nameethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C16H18N2O5S/c1-2-22-16(19)15(17)10-12-8-9-13(11-18-12)23-24(20,21)14-6-4-3-5-7-14/h3-9,11,15H,2,10,17H2,1H3
InChIKeyMVGVQQNFBBKRDZ-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate (CID 54093143) is ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate is CCOC(=O)C(N)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
The InChIKey is MVGVQQNFBBKRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-2-22-16(19)15(17)10-12-8-9-13(11-18-12)23-24(20,21)14-6-4-3-5-7-14/h3-9,11,15H,2,10,17H2,1H3.
What are the key properties of ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
ethyl 2-amino-3-[5-(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-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate is sourced from PubChem (CID 54093143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).