tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate

C34H37N3O2S2 — CID 102202134

IUPACtert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate
SMILESCN(C(=S)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)c1ccccc1N
InChIInChI=1S/C34H37N3O2S2/c1-33(2,3)39-31(38)29(36-32(40)37(4)30-23-15-14-22-28(30)35)24-41-34(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-23,29H,24,35H2,1-4H3,(H,36,40)/t29-/m0/s1
InChIKeyPTGKSBLHKZFLNG-LJAQVGFWSA-N
MW583.82 g/mol
LogP7.02
Rot. Bonds9

About tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate

tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate (PubChem CID 102202134) has the molecular formula C34H37N3O2S2 and a molecular weight of 583.82 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate
PubChem CID102202134
Molecular FormulaC34H37N3O2S2
Molecular Weight583.82 g/mol
Exact Mass583.23
IUPAC Nametert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate
SMILESCN(C(=S)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)c1ccccc1N
InChIInChI=1S/C34H37N3O2S2/c1-33(2,3)39-31(38)29(36-32(40)37(4)30-23-15-14-22-28(30)35)24-41-34(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-23,29H,24,35H2,1-4H3,(H,36,40)/t29-/m0/s1
InChIKeyPTGKSBLHKZFLNG-LJAQVGFWSA-N
XLogP7.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate (CID 102202134) is tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate is CN(C(=S)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)c1ccccc1N.
What is the InChIKey of tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate?
The InChIKey is PTGKSBLHKZFLNG-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H37N3O2S2/c1-33(2,3)39-31(38)29(36-32(40)37(4)30-23-15-14-22-28(30)35)24-41-34(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-23,29H,24,35H2,1-4H3,(H,36,40)/t29-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate?
tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate has a molecular weight of 583.82 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 102202134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).