methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate

C7H13N2O4PS — CID 23420320

IUPACmethyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate
SMILESCOC(=O)C(C)NP(O)(=S)OCCC#N
InChIInChI=1S/C7H13N2O4PS/c1-6(7(10)12-2)9-14(11,15)13-5-3-4-8/h6H,3,5H2,1-2H3,(H2,9,11,15)
InChIKeyPIVZPOXGTNZVMD-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.28
Rot. Bonds6

About methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate

methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate (PubChem CID 23420320) has the molecular formula C7H13N2O4PS and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate
PubChem CID23420320
Molecular FormulaC7H13N2O4PS
Molecular Weight252.23 g/mol
Exact Mass252.03
IUPAC Namemethyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate
SMILESCOC(=O)C(C)NP(O)(=S)OCCC#N
InChIInChI=1S/C7H13N2O4PS/c1-6(7(10)12-2)9-14(11,15)13-5-3-4-8/h6H,3,5H2,1-2H3,(H2,9,11,15)
InChIKeyPIVZPOXGTNZVMD-UHFFFAOYSA-N
XLogP0.28
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate
CID 165352885
methyl (2R)-2-(dichlorophosphinothioylamino)propanoate
CID 10868283
methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23420398
methyl 2-[[chloro(propan-2-yloxy)phosphinothioyl]amino]propanoate
CID 15539826
[(1-methoxy-1-oxopropan-2-yl)amino]phosphonic acid
CID 174391031
dimethyl 2-(4-cyanobutan-2-yl)butanedioate
CID 122220914
2-cyanoethyl dimethyl phosphate
CID 20665266
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
1,3-bis(5-methoxypentanoylamino)propan-2-yl 2-cyanoethyl hydrogen phosphate
CID 171599723
methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
CID 100927698
2-cyanoethyl diethyl phosphate
CID 54310763
3-cyanopropyl 2-methylbutanoate
CID 59866982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate (CID 23420320) is methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate is COC(=O)C(C)NP(O)(=S)OCCC#N.
What is the InChIKey of methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate?
The InChIKey is PIVZPOXGTNZVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O4PS/c1-6(7(10)12-2)9-14(11,15)13-5-3-4-8/h6H,3,5H2,1-2H3,(H2,9,11,15).
What are the key properties of methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate?
methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate has a molecular weight of 252.23 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate is sourced from PubChem (CID 23420320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).