propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate

C15H24NO4PS — CID 123715988

IUPACpropan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate
SMILESCCCSP(=O)(COc1ccccc1)NCC(=O)OC(C)C
InChIInChI=1S/C15H24NO4PS/c1-4-10-22-21(18,16-11-15(17)20-13(2)3)12-19-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3,(H,16,18)
InChIKeyWTUGRXZKACLJRX-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.90
Rot. Bonds10

About propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate

propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate (PubChem CID 123715988) has the molecular formula C15H24NO4PS and a molecular weight of 345.40 g/mol. Its IUPAC name is propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate
PubChem CID123715988
Molecular FormulaC15H24NO4PS
Molecular Weight345.40 g/mol
Exact Mass345.12
IUPAC Namepropan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate
SMILESCCCSP(=O)(COc1ccccc1)NCC(=O)OC(C)C
InChIInChI=1S/C15H24NO4PS/c1-4-10-22-21(18,16-11-15(17)20-13(2)3)12-19-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3,(H,16,18)
InChIKeyWTUGRXZKACLJRX-UHFFFAOYSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 147905510
ethane;N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 162736895
propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate
CID 123448021
propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate
CID 123690303
ethane;propan-2-yl 2-[[methoxy(phenoxy)phosphoryl]amino]acetate
CID 162736864
propan-2-yl 2-phenoxyacetate
CID 11367560
propan-2-yl 2-[[chloro(phenylmethoxy)phosphoryl]amino]acetate
CID 145372538
propan-2-yl 4-phenoxybutanoate
CID 71627864
propan-2-yl 2-(dimethylphosphorylamino)acetate
CID 130330346
methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate
CID 145200669
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
propyl 2-[[1-fluoroethyl(phenoxy)phosphoryl]amino]acetate
CID 169218939

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate (CID 123715988) is propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate is CCCSP(=O)(COc1ccccc1)NCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate?
The InChIKey is WTUGRXZKACLJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO4PS/c1-4-10-22-21(18,16-11-15(17)20-13(2)3)12-19-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3,(H,16,18).
What are the key properties of propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate?
propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate has a molecular weight of 345.40 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate is sourced from PubChem (CID 123715988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).