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

C28H30N2O3S2 — CID 11398048

IUPACS-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate
SMILESCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(C)=O
InChIInChI=1S/C28H30N2O3S2/c1-21(31)30-26(27(33)29-18-19-34-22(2)32)20-35-28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-20H2,1-2H3,(H,29,33)(H,30,31)/t26-/m0/s1
InChIKeyKZUUUAFERVVUIX-SANMLTNESA-N
MW506.69 g/mol
LogP4.61
Rot. Bonds11

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

S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate (PubChem CID 11398048) has the molecular formula C28H30N2O3S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate
PubChem CID11398048
Molecular FormulaC28H30N2O3S2
Molecular Weight506.69 g/mol
Exact Mass506.17
IUPAC NameS-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate
SMILESCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(C)=O
InChIInChI=1S/C28H30N2O3S2/c1-21(31)30-26(27(33)29-18-19-34-22(2)32)20-35-28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-20H2,1-2H3,(H,29,33)(H,30,31)/t26-/m0/s1
InChIKeyKZUUUAFERVVUIX-SANMLTNESA-N
XLogP4.61
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate (CID 11398048) is S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate is CC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(C)=O.
What is the InChIKey of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate?
The InChIKey is KZUUUAFERVVUIX-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N2O3S2/c1-21(31)30-26(27(33)29-18-19-34-22(2)32)20-35-28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-20H2,1-2H3,(H,29,33)(H,30,31)/t26-/m0/s1.
What are the key properties of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate?
S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate has a molecular weight of 506.69 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 11398048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).