(2R)-2-azaniumyl-3-tritylsulfanylpropanoate

C22H21NO2S — CID 7058066

IUPAC(2R)-2-azaniumyl-3-tritylsulfanylpropanoate
SMILES[NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
InChIKeyDLMYFMLKORXJPO-FQEVSTJZSA-N
MW363.48 g/mol
LogP2.07
Rot. Bonds7

About (2R)-2-azaniumyl-3-tritylsulfanylpropanoate

(2R)-2-azaniumyl-3-tritylsulfanylpropanoate (PubChem CID 7058066) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-tritylsulfanylpropanoate
PubChem CID7058066
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name(2R)-2-azaniumyl-3-tritylsulfanylpropanoate
SMILES[NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
InChIKeyDLMYFMLKORXJPO-FQEVSTJZSA-N
XLogP2.07
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-tritylsulfanylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-tritylsulfanylpropanoate (CID 7058066) is (2R)-2-azaniumyl-3-tritylsulfanylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-tritylsulfanylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-tritylsulfanylpropanoate is [NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-tritylsulfanylpropanoate?
The InChIKey is DLMYFMLKORXJPO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-tritylsulfanylpropanoate?
(2R)-2-azaniumyl-3-tritylsulfanylpropanoate has a molecular weight of 363.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-tritylsulfanylpropanoate is sourced from PubChem (CID 7058066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).