diethyl (2S)-2-(2-sulfanylethylamino)butanedioate

C10H19NO4S — CID 3056962

IUPACdiethyl (2S)-2-(2-sulfanylethylamino)butanedioate
SMILESCCOC(=O)C[C@H](NCCS)C(=O)OCC
InChIInChI=1S/C10H19NO4S/c1-3-14-9(12)7-8(11-5-6-16)10(13)15-4-2/h8,11,16H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyKJPQYMHECMTDRG-QMMMGPOBSA-N
MW249.33 g/mol
LogP0.39
Rot. Bonds8

About diethyl (2S)-2-(2-sulfanylethylamino)butanedioate

diethyl (2S)-2-(2-sulfanylethylamino)butanedioate (PubChem CID 3056962) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is diethyl (2S)-2-(2-sulfanylethylamino)butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(2-sulfanylethylamino)butanedioate
PubChem CID3056962
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namediethyl (2S)-2-(2-sulfanylethylamino)butanedioate
SMILESCCOC(=O)C[C@H](NCCS)C(=O)OCC
InChIInChI=1S/C10H19NO4S/c1-3-14-9(12)7-8(11-5-6-16)10(13)15-4-2/h8,11,16H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyKJPQYMHECMTDRG-QMMMGPOBSA-N
XLogP0.39
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(2-sulfanylethylamino)butanedioate?
The IUPAC name of diethyl (2S)-2-(2-sulfanylethylamino)butanedioate (CID 3056962) is diethyl (2S)-2-(2-sulfanylethylamino)butanedioate.
What is the SMILES notation for diethyl (2S)-2-(2-sulfanylethylamino)butanedioate?
The canonical SMILES for diethyl (2S)-2-(2-sulfanylethylamino)butanedioate is CCOC(=O)C[C@H](NCCS)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(2-sulfanylethylamino)butanedioate?
The InChIKey is KJPQYMHECMTDRG-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-14-9(12)7-8(11-5-6-16)10(13)15-4-2/h8,11,16H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of diethyl (2S)-2-(2-sulfanylethylamino)butanedioate?
diethyl (2S)-2-(2-sulfanylethylamino)butanedioate has a molecular weight of 249.33 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(2-sulfanylethylamino)butanedioate is sourced from PubChem (CID 3056962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).