ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate

C25H26NO7PS — CID 12791031

IUPACethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)S(=O)Cc1ccccc1
InChIInChI=1S/C25H26NO7PS/c1-2-31-24(27)18-26(25(28)35(30)19-21-12-6-3-7-13-21)20-34(29,32-22-14-8-4-9-15-22)33-23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
InChIKeyGMFMIOFZQCRBBS-UHFFFAOYSA-N
MW515.52 g/mol
LogP5.23
Rot. Bonds11

About ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate

ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate (PubChem CID 12791031) has the molecular formula C25H26NO7PS and a molecular weight of 515.52 g/mol. Its IUPAC name is ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
PubChem CID12791031
Molecular FormulaC25H26NO7PS
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Nameethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)S(=O)Cc1ccccc1
InChIInChI=1S/C25H26NO7PS/c1-2-31-24(27)18-26(25(28)35(30)19-21-12-6-3-7-13-21)20-34(29,32-22-14-8-4-9-15-22)33-23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
InChIKeyGMFMIOFZQCRBBS-UHFFFAOYSA-N
XLogP5.23
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
CID 12791029
ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
CID 12791037
ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate
CID 12791036
ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate
CID 12791059
1-benzylsulfinyl-N,N-diethylformamide
CID 57071147
ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate
CID 12791058
ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate
CID 13309586
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
ethyl 2-[benzyl(3-ethoxypropanoyl)amino]acetate
CID 78925570
ethyl 2-[2-oxopropyl(phenylmethoxy)amino]acetate
CID 174328057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate (CID 12791031) is ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate is CCOC(=O)CN(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)S(=O)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate?
The InChIKey is GMFMIOFZQCRBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO7PS/c1-2-31-24(27)18-26(25(28)35(30)19-21-12-6-3-7-13-21)20-34(29,32-22-14-8-4-9-15-22)33-23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3.
What are the key properties of ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate?
ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate has a molecular weight of 515.52 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate is sourced from PubChem (CID 12791031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).