ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate

C25H26NO6PS — CID 12791029

IUPACethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)SCc1ccccc1
InChIInChI=1S/C25H26NO6PS/c1-2-30-24(27)18-26(25(28)34-19-21-12-6-3-7-13-21)20-33(29,31-22-14-8-4-9-15-22)32-23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
InChIKeyAVYUMZKDJFVFQT-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.21
Rot. Bonds11

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

ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate (PubChem CID 12791029) has the molecular formula C25H26NO6PS and a molecular weight of 499.53 g/mol. Its IUPAC name is ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
PubChem CID12791029
Molecular FormulaC25H26NO6PS
Molecular Weight499.53 g/mol
Exact Mass499.12
IUPAC Nameethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)SCc1ccccc1
InChIInChI=1S/C25H26NO6PS/c1-2-30-24(27)18-26(25(28)34-19-21-12-6-3-7-13-21)20-33(29,31-22-14-8-4-9-15-22)32-23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
InChIKeyAVYUMZKDJFVFQT-UHFFFAOYSA-N
XLogP6.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.21
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-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate
CID 12791036
ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
CID 12791037
ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
CID 12791031
ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate
CID 12791059
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
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-(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-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate
CID 163752559
ethyl 2-[benzyl(furan-2-carbonyl)amino]acetate
CID 51095282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate (CID 12791029) is ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate is CCOC(=O)CN(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)SCc1ccccc1.
What is the InChIKey of ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate?
The InChIKey is AVYUMZKDJFVFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO6PS/c1-2-30-24(27)18-26(25(28)34-19-21-12-6-3-7-13-21)20-33(29,31-22-14-8-4-9-15-22)32-23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3.
What are the key properties of ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate?
ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate has a molecular weight of 499.53 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate is sourced from PubChem (CID 12791029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).