propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate

C14H22NO4PS — CID 123690303

IUPACpropan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate
SMILESCSCCP(=O)(NCC(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C14H22NO4PS/c1-12(2)18-14(16)11-15-20(17,9-10-21-3)19-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,15,17)
InChIKeyLLEBRJHBUWJXCK-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.16
Rot. Bonds9

About propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate

propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate (PubChem CID 123690303) has the molecular formula C14H22NO4PS and a molecular weight of 331.37 g/mol. Its IUPAC name is propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate
PubChem CID123690303
Molecular FormulaC14H22NO4PS
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC Namepropan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate
SMILESCSCCP(=O)(NCC(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C14H22NO4PS/c1-12(2)18-14(16)11-15-20(17,9-10-21-3)19-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,15,17)
InChIKeyLLEBRJHBUWJXCK-UHFFFAOYSA-N
XLogP3.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
ethane;propan-2-yl 2-[[methoxy(phenoxy)phosphoryl]amino]acetate
CID 162736864
propan-2-yl 2-[[phenoxymethyl(propylsulfanyl)phosphoryl]amino]acetate
CID 123715988
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate
CID 71216005
methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate
CID 142436473
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl 2-[[chloro(phenylmethoxy)phosphoryl]amino]acetate
CID 145372538
methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate
CID 145200669
propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate
CID 168931345
ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate
CID 166551600

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate (CID 123690303) is propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate is CSCCP(=O)(NCC(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate?
The InChIKey is LLEBRJHBUWJXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO4PS/c1-12(2)18-14(16)11-15-20(17,9-10-21-3)19-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,15,17).
What are the key properties of propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate?
propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate has a molecular weight of 331.37 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate is sourced from PubChem (CID 123690303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).