2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate

C48H47NO4S2 — CID 167069190

IUPAC2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(O)OC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H47NO4S2/c1-37(2)45(50)52-34-33-49-46(51)53-44(35-54-47(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-25-13-5-14-26-40)36-55-48(41-27-15-6-16-28-41,42-29-17-7-18-30-42)43-31-19-8-20-32-43/h3-32,44,46,49,51H,1,33-36H2,2H3
InChIKeyFIHZTYNDOLUQFD-UHFFFAOYSA-N
MW766.04 g/mol
LogP9.81
Rot. Bonds19

About 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate

2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 167069190) has the molecular formula C48H47NO4S2 and a molecular weight of 766.04 g/mol. Its IUPAC name is 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID167069190
Molecular FormulaC48H47NO4S2
Molecular Weight766.04 g/mol
Exact Mass765.29
IUPAC Name2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(O)OC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H47NO4S2/c1-37(2)45(50)52-34-33-49-46(51)53-44(35-54-47(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-25-13-5-14-26-40)36-55-48(41-27-15-6-16-28-41,42-29-17-7-18-30-42)43-31-19-8-20-32-43/h3-32,44,46,49,51H,1,33-36H2,2H3
InChIKeyFIHZTYNDOLUQFD-UHFFFAOYSA-N
XLogP9.81
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.04
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate (CID 167069190) is 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(O)OC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is FIHZTYNDOLUQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47NO4S2/c1-37(2)45(50)52-34-33-49-46(51)53-44(35-54-47(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-25-13-5-14-26-40)36-55-48(41-27-15-6-16-28-41,42-29-17-7-18-30-42)43-31-19-8-20-32-43/h3-32,44,46,49,51H,1,33-36H2,2H3.
What are the key properties of 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate?
2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 766.04 g/mol, XLogP of 9.81, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 167069190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).