[1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate

C46H41NO4S2 — CID 175903234

IUPAC[1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ONC(=O)OC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H41NO4S2/c1-35(2)43(48)51-47-44(49)50-42(33-52-45(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38)34-53-46(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-32,42H,1,33-34H2,2H3,(H,47,49)
InChIKeyHZSZLOYKPMLKSM-UHFFFAOYSA-N
MW735.97 g/mol
LogP10.57
Rot. Bonds14

About [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate

[1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate (PubChem CID 175903234) has the molecular formula C46H41NO4S2 and a molecular weight of 735.97 g/mol. Its IUPAC name is [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate
PubChem CID175903234
Molecular FormulaC46H41NO4S2
Molecular Weight735.97 g/mol
Exact Mass735.25
IUPAC Name[1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ONC(=O)OC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H41NO4S2/c1-35(2)43(48)51-47-44(49)50-42(33-52-45(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38)34-53-46(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-32,42H,1,33-34H2,2H3,(H,47,49)
InChIKeyHZSZLOYKPMLKSM-UHFFFAOYSA-N
XLogP10.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate?
The IUPAC name of [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate (CID 175903234) is [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate.
What is the SMILES notation for [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate?
The canonical SMILES for [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate is C=C(C)C(=O)ONC(=O)OC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate?
The InChIKey is HZSZLOYKPMLKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41NO4S2/c1-35(2)43(48)51-47-44(49)50-42(33-52-45(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38)34-53-46(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-32,42H,1,33-34H2,2H3,(H,47,49).
What are the key properties of [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate?
[1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate has a molecular weight of 735.97 g/mol, XLogP of 10.57, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(tritylsulfanyl)propan-2-yloxycarbonylamino] 2-methylprop-2-enoate is sourced from PubChem (CID 175903234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).