ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate

C21H27NO3S — CID 135386272

IUPACethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(C(O)CSC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO3S/c1-3-25-21(24)20(19(23)16-26-2)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,19-20,23H,3,14-16H2,1-2H3
InChIKeyXRYFIDSAYBXNCG-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.34
Rot. Bonds10

About ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate

ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate (PubChem CID 135386272) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate
PubChem CID135386272
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Nameethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(C(O)CSC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO3S/c1-3-25-21(24)20(19(23)16-26-2)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,19-20,23H,3,14-16H2,1-2H3
InChIKeyXRYFIDSAYBXNCG-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate (CID 135386272) is ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate is CCOC(=O)C(C(O)CSC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is XRYFIDSAYBXNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-3-25-21(24)20(19(23)16-26-2)22(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,19-20,23H,3,14-16H2,1-2H3.
What are the key properties of ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate?
ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 373.52 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 135386272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).