S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate

C11H18N2O4S2 — CID 516558

IUPACS-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate
SMILESCC(=O)N[C@@H](CSC(C)=O)C(=O)NCCSC(C)=O
InChIInChI=1S/C11H18N2O4S2/c1-7(14)13-10(6-19-9(3)16)11(17)12-4-5-18-8(2)15/h10H,4-6H2,1-3H3,(H,12,17)(H,13,14)/t10-/m0/s1
InChIKeyXIMLWOZLSDOLEE-JTQLQIEISA-N
MW306.41 g/mol
LogP0.17
Rot. Bonds7

About S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate

S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate (PubChem CID 516558) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate
PubChem CID516558
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC NameS-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate
SMILESCC(=O)N[C@@H](CSC(C)=O)C(=O)NCCSC(C)=O
InChIInChI=1S/C11H18N2O4S2/c1-7(14)13-10(6-19-9(3)16)11(17)12-4-5-18-8(2)15/h10H,4-6H2,1-3H3,(H,12,17)(H,13,14)/t10-/m0/s1
InChIKeyXIMLWOZLSDOLEE-JTQLQIEISA-N
XLogP0.17
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate (CID 516558) is S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate is CC(=O)N[C@@H](CSC(C)=O)C(=O)NCCSC(C)=O.
What is the InChIKey of S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate?
The InChIKey is XIMLWOZLSDOLEE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-7(14)13-10(6-19-9(3)16)11(17)12-4-5-18-8(2)15/h10H,4-6H2,1-3H3,(H,12,17)(H,13,14)/t10-/m0/s1.
What are the key properties of S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate?
S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate has a molecular weight of 306.41 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 516558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).