sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate

C12H14NNaO3S — CID 155944067

IUPACsodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate
SMILESO=C([O-])CSCC(=O)NCCc1ccccc1.[Na+]
InChIInChI=1S/C12H15NO3S.Na/c14-11(8-17-9-12(15)16)13-7-6-10-4-2-1-3-5-10;/h1-5H,6-9H2,(H,13,14)(H,15,16);/q;+1/p-1
InChIKeyRYEWRYZMWYSNON-UHFFFAOYSA-M
MW275.31 g/mol
LogP-3.17
Rot. Bonds7

About sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate

sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate (PubChem CID 155944067) has the molecular formula C12H14NNaO3S and a molecular weight of 275.31 g/mol. Its IUPAC name is sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate.

Molecular Properties

Compound Namesodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate
PubChem CID155944067
Molecular FormulaC12H14NNaO3S
Molecular Weight275.31 g/mol
Exact Mass275.06
IUPAC Namesodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate
SMILESO=C([O-])CSCC(=O)NCCc1ccccc1.[Na+]
InChIInChI=1S/C12H15NO3S.Na/c14-11(8-17-9-12(15)16)13-7-6-10-4-2-1-3-5-10;/h1-5H,6-9H2,(H,13,14)(H,15,16);/q;+1/p-1
InChIKeyRYEWRYZMWYSNON-UHFFFAOYSA-M
XLogP-3.17
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-3.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
CID 7020290
2-(2-anilino-2-oxoethyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7574875
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
2-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 846734
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
2-[(3-bromophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 30560974
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate
CID 11087600
N-(2-phenylethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 846435
[(2S)-1-ethoxy-1-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 20850754
2-(2-bromophenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 92513723

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate?
The IUPAC name of sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate (CID 155944067) is sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate.
What is the SMILES notation for sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate?
The canonical SMILES for sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate is O=C([O-])CSCC(=O)NCCc1ccccc1.[Na+].
What is the InChIKey of sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate?
The InChIKey is RYEWRYZMWYSNON-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO3S.Na/c14-11(8-17-9-12(15)16)13-7-6-10-4-2-1-3-5-10;/h1-5H,6-9H2,(H,13,14)(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate?
sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate has a molecular weight of 275.31 g/mol, XLogP of -3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate is sourced from PubChem (CID 155944067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).