ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate

C22H28N2O4S2 — CID 3009840

IUPACethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)SSN(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C22H28N2O4S2/c1-3-27-21(25)17-23(15-19-11-7-5-8-12-19)29-30-24(18-22(26)28-4-2)16-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyUVKZUGIUTVMKTB-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.33
Rot. Bonds13

About ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate

ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate (PubChem CID 3009840) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate
PubChem CID3009840
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Nameethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)SSN(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C22H28N2O4S2/c1-3-27-21(25)17-23(15-19-11-7-5-8-12-19)29-30-24(18-22(26)28-4-2)16-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyUVKZUGIUTVMKTB-UHFFFAOYSA-N
XLogP4.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate (CID 3009840) is ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)SSN(CC(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate?
The InChIKey is UVKZUGIUTVMKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-3-27-21(25)17-23(15-19-11-7-5-8-12-19)29-30-24(18-22(26)28-4-2)16-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate?
ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate has a molecular weight of 448.61 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate is sourced from PubChem (CID 3009840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).