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

C30H34N2O3S2 — CID 11226412

IUPACS-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate
SMILESCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(=O)C(C)C
InChIInChI=1S/C30H34N2O3S2/c1-22(2)29(35)36-20-19-31-28(34)27(32-23(3)33)21-37-30(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22,27H,19-21H2,1-3H3,(H,31,34)(H,32,33)/t27-/m0/s1
InChIKeyWBYBYENRVBMFEQ-MHZLTWQESA-N
MW534.75 g/mol
LogP5.25
Rot. Bonds12

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

S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate (PubChem CID 11226412) has the molecular formula C30H34N2O3S2 and a molecular weight of 534.75 g/mol. Its IUPAC name is S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate
PubChem CID11226412
Molecular FormulaC30H34N2O3S2
Molecular Weight534.75 g/mol
Exact Mass534.20
IUPAC NameS-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate
SMILESCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(=O)C(C)C
InChIInChI=1S/C30H34N2O3S2/c1-22(2)29(35)36-20-19-31-28(34)27(32-23(3)33)21-37-30(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22,27H,19-21H2,1-3H3,(H,31,34)(H,32,33)/t27-/m0/s1
InChIKeyWBYBYENRVBMFEQ-MHZLTWQESA-N
XLogP5.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 55.25
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-methylpropanethioate?
The IUPAC name of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate (CID 11226412) is S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate is CC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(=O)C(C)C.
What is the InChIKey of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate?
The InChIKey is WBYBYENRVBMFEQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N2O3S2/c1-22(2)29(35)36-20-19-31-28(34)27(32-23(3)33)21-37-30(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22,27H,19-21H2,1-3H3,(H,31,34)(H,32,33)/t27-/m0/s1.
What are the key properties of S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate?
S-[2-[[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]amino]ethyl] 2-methylpropanethioate has a molecular weight of 534.75 g/mol, XLogP of 5.25, 12 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-methylpropanethioate is sourced from PubChem (CID 11226412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).