ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate

C12H15NO4S — CID 121015373

IUPACethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
SMILESCCOC(=O)C(O)NC(=O)CSc1ccccc1
InChIInChI=1S/C12H15NO4S/c1-2-17-12(16)11(15)13-10(14)8-18-9-6-4-3-5-7-9/h3-7,11,15H,2,8H2,1H3,(H,13,14)
InChIKeyCTDAMCOJDASKDI-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.78
Rot. Bonds6

About ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate

ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate (PubChem CID 121015373) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
PubChem CID121015373
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Nameethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
SMILESCCOC(=O)C(O)NC(=O)CSc1ccccc1
InChIInChI=1S/C12H15NO4S/c1-2-17-12(16)11(15)13-10(14)8-18-9-6-4-3-5-7-9/h3-7,11,15H,2,8H2,1H3,(H,13,14)
InChIKeyCTDAMCOJDASKDI-UHFFFAOYSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate (CID 121015373) is ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate is CCOC(=O)C(O)NC(=O)CSc1ccccc1.
What is the InChIKey of ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate?
The InChIKey is CTDAMCOJDASKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-17-12(16)11(15)13-10(14)8-18-9-6-4-3-5-7-9/h3-7,11,15H,2,8H2,1H3,(H,13,14).
What are the key properties of ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate?
ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate has a molecular weight of 269.32 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate is sourced from PubChem (CID 121015373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).