ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate

C27H30NO6PS — CID 12791037

IUPACethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1)C(=O)SCc1ccccc1
InChIInChI=1S/C27H30NO6PS/c1-4-32-26(29)18-28(27(30)36-19-23-12-6-5-7-13-23)20-35(31,33-24-14-8-10-21(2)16-24)34-25-15-9-11-22(3)17-25/h5-17H,4,18-20H2,1-3H3
InChIKeyUYUJXNPYCOBLFI-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.83
Rot. Bonds11

About ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate

ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate (PubChem CID 12791037) has the molecular formula C27H30NO6PS and a molecular weight of 527.58 g/mol. Its IUPAC name is ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
PubChem CID12791037
Molecular FormulaC27H30NO6PS
Molecular Weight527.58 g/mol
Exact Mass527.15
IUPAC Nameethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
SMILESCCOC(=O)CN(CP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1)C(=O)SCc1ccccc1
InChIInChI=1S/C27H30NO6PS/c1-4-32-26(29)18-28(27(30)36-19-23-12-6-5-7-13-23)20-35(31,33-24-14-8-10-21(2)16-24)34-25-15-9-11-22(3)17-25/h5-17H,4,18-20H2,1-3H3
InChIKeyUYUJXNPYCOBLFI-UHFFFAOYSA-N
XLogP6.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.83
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(4-chlorophenoxy)phosphorylmethyl]amino]acetate
CID 12791036
ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
CID 12791031
ethyl 2-[benzylsulfonylcarbonyl-[bis(3-nitrophenoxy)phosphorylmethyl]amino]acetate
CID 12791058
ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate
CID 12791059
ethyl 2-[ethyl-[3-(3-methylphenoxy)propanoyl]amino]acetate
CID 61022394
1-bis(3-methylphenoxy)phosphorylpropan-2-one
CID 176899412
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
ethyl 2-[3-(3-methylphenyl)propanoyl-propylamino]acetate
CID 61073689
ethyl 2-[methyl-[2-(3-methylphenoxy)acetyl]amino]acetate
CID 54785206
ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate
CID 13309586
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate (CID 12791037) is ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate is CCOC(=O)CN(CP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1)C(=O)SCc1ccccc1.
What is the InChIKey of ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate?
The InChIKey is UYUJXNPYCOBLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30NO6PS/c1-4-32-26(29)18-28(27(30)36-19-23-12-6-5-7-13-23)20-35(31,33-24-14-8-10-21(2)16-24)34-25-15-9-11-22(3)17-25/h5-17H,4,18-20H2,1-3H3.
What are the key properties of ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate?
ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate has a molecular weight of 527.58 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate is sourced from PubChem (CID 12791037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).