propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate

C14H22NO4PS — CID 123448021

IUPACpropan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate
SMILESCSP(=O)(COc1ccccc1)NC(C)C(=O)OC(C)C
InChIInChI=1S/C14H22NO4PS/c1-11(2)19-14(16)12(3)15-20(17,21-4)10-18-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,15,17)
InChIKeyCZIPNSJCCXFREG-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.51
Rot. Bonds8

About propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate

propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate (PubChem CID 123448021) has the molecular formula C14H22NO4PS and a molecular weight of 331.37 g/mol. Its IUPAC name is propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate
PubChem CID123448021
Molecular FormulaC14H22NO4PS
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC Namepropan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate
SMILESCSP(=O)(COc1ccccc1)NC(C)C(=O)OC(C)C
InChIInChI=1S/C14H22NO4PS/c1-11(2)19-14(16)12(3)15-20(17,21-4)10-18-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,15,17)
InChIKeyCZIPNSJCCXFREG-UHFFFAOYSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.51
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

propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate
CID 130324452
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 130465437
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate
CID 126586789
propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 118973866

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate (CID 123448021) is propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate is CSP(=O)(COc1ccccc1)NC(C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is CZIPNSJCCXFREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO4PS/c1-11(2)19-14(16)12(3)15-20(17,21-4)10-18-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,15,17).
What are the key properties of propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate?
propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 331.37 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 123448021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).