sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate

C11H15NO2S2 — CID 153389530

IUPACsulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate
SMILESCCSC(c1ccccc1)C(N)C(=O)OS
InChIInChI=1S/C11H15NO2S2/c1-2-16-10(9(12)11(13)14-15)8-6-4-3-5-7-8/h3-7,9-10,15H,2,12H2,1H3
InChIKeyYIGXAMKDTQSMAM-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.20
Rot. Bonds5

About sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate

sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate (PubChem CID 153389530) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Namesulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate
PubChem CID153389530
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Namesulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate
SMILESCCSC(c1ccccc1)C(N)C(=O)OS
InChIInChI=1S/C11H15NO2S2/c1-2-16-10(9(12)11(13)14-15)8-6-4-3-5-7-8/h3-7,9-10,15H,2,12H2,1H3
InChIKeyYIGXAMKDTQSMAM-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-phenyl-3-propylsulfanylpropanoate
CID 132543958
3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid
CID 153389510
2-ethylsulfanyl-1,2-diphenylethanol
CID 11242365
sulfanyl 2-phenylpentanoate
CID 174681002
sulfanyl 2-phenyl-2-sulfanylacetate
CID 174405012
(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one
CID 162807530
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216
2-[ethylsulfanyl(phenyl)methyl]propanedinitrile
CID 12663218
diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
CID 59305888
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
2-amino-3-methyl-N-(1-phenylethyl)pentanamide
CID 21475942

Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate?
The IUPAC name of sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate (CID 153389530) is sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate.
What is the SMILES notation for sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate?
The canonical SMILES for sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate is CCSC(c1ccccc1)C(N)C(=O)OS.
What is the InChIKey of sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate?
The InChIKey is YIGXAMKDTQSMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S2/c1-2-16-10(9(12)11(13)14-15)8-6-4-3-5-7-8/h3-7,9-10,15H,2,12H2,1H3.
What are the key properties of sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate?
sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate has a molecular weight of 257.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate is sourced from PubChem (CID 153389530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).