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

C31H36N2O3S2 — CID 11398716

IUPACS-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(=O)C(C)(C)C
InChIInChI=1S/C31H36N2O3S2/c1-23(34)33-27(28(35)32-20-21-37-29(36)30(2,3)4)22-38-31(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27H,20-22H2,1-4H3,(H,32,35)(H,33,34)/t27-/m0/s1
InChIKeyNCYSZOCHAUWUAH-MHZLTWQESA-N
MW548.77 g/mol
LogP5.64
Rot. Bonds11

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

S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate (PubChem CID 11398716) has the molecular formula C31H36N2O3S2 and a molecular weight of 548.77 g/mol. Its IUPAC name is S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate
PubChem CID11398716
Molecular FormulaC31H36N2O3S2
Molecular Weight548.77 g/mol
Exact Mass548.22
IUPAC NameS-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(=O)C(C)(C)C
InChIInChI=1S/C31H36N2O3S2/c1-23(34)33-27(28(35)32-20-21-37-29(36)30(2,3)4)22-38-31(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27H,20-22H2,1-4H3,(H,32,35)(H,33,34)/t27-/m0/s1
InChIKeyNCYSZOCHAUWUAH-MHZLTWQESA-N
XLogP5.64
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 55.64
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] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate (CID 11398716) is S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate is CC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(=O)C(C)(C)C.
What is the InChIKey of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is NCYSZOCHAUWUAH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N2O3S2/c1-23(34)33-27(28(35)32-20-21-37-29(36)30(2,3)4)22-38-31(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27H,20-22H2,1-4H3,(H,32,35)(H,33,34)/t27-/m0/s1.
What are the key properties of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 548.77 g/mol, XLogP of 5.64, 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] 2,2-dimethylpropanethioate is sourced from PubChem (CID 11398716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).