ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate

C19H24NO7PS2 — CID 22764584

IUPACethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate
SMILESCCOC(=O)CNCP(=O)(OOc1ccc(SC)cc1)OOc1ccc(SC)cc1
InChIInChI=1S/C19H24NO7PS2/c1-4-23-19(21)13-20-14-28(22,26-24-15-5-9-17(29-2)10-6-15)27-25-16-7-11-18(30-3)12-8-16/h5-12,20H,4,13-14H2,1-3H3
InChIKeyXOMWZMDZBLSOBW-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.75
Rot. Bonds13

About ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate

ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate (PubChem CID 22764584) has the molecular formula C19H24NO7PS2 and a molecular weight of 473.51 g/mol. Its IUPAC name is ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate
PubChem CID22764584
Molecular FormulaC19H24NO7PS2
Molecular Weight473.51 g/mol
Exact Mass473.07
IUPAC Nameethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate
SMILESCCOC(=O)CNCP(=O)(OOc1ccc(SC)cc1)OOc1ccc(SC)cc1
InChIInChI=1S/C19H24NO7PS2/c1-4-23-19(21)13-20-14-28(22,26-24-15-5-9-17(29-2)10-6-15)27-25-16-7-11-18(30-3)12-8-16/h5-12,20H,4,13-14H2,1-3H3
InChIKeyXOMWZMDZBLSOBW-UHFFFAOYSA-N
XLogP4.75
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate
CID 54066943
ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate
CID 88812468
1-bis[(4-methylsulfanylphenyl)peroxy]phosphorylbutyl carbamate
CID 121254966
CID 172849658
CID 172849658
(4-methylsulfanylphenyl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884966
ethyl 3-(N-methyl-4-methylsulfanylanilino)-3-oxopropanoate
CID 115138514
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid
CID 54030377
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
butyl 2-(4-methylsulfanylanilino)acetate
CID 54917733
ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
CID 3705262
2-(4-methylsulfanylphenoxy)acetohydrazide
CID 16656066

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate?
The IUPAC name of ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate (CID 22764584) is ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate.
What is the SMILES notation for ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate?
The canonical SMILES for ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate is CCOC(=O)CNCP(=O)(OOc1ccc(SC)cc1)OOc1ccc(SC)cc1.
What is the InChIKey of ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate?
The InChIKey is XOMWZMDZBLSOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO7PS2/c1-4-23-19(21)13-20-14-28(22,26-24-15-5-9-17(29-2)10-6-15)27-25-16-7-11-18(30-3)12-8-16/h5-12,20H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate?
ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate has a molecular weight of 473.51 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate is sourced from PubChem (CID 22764584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).