2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid

C13H19F3N3O5PS — CID 54256576

IUPAC2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C(F)(F)F)C(P=S)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C13H19F3N3O5PS/c14-12(15,16)11(22)19(9-10(20)21)13(25-26,17-1-5-23-6-2-17)18-3-7-24-8-4-18/h1-9H2,(H,20,21)
InChIKeyCKVUUUYBRZCTMH-UHFFFAOYSA-N
MW417.35 g/mol
LogP0.15
Rot. Bonds6

About 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 54256576) has the molecular formula C13H19F3N3O5PS and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID54256576
Molecular FormulaC13H19F3N3O5PS
Molecular Weight417.35 g/mol
Exact Mass417.07
IUPAC Name2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C(F)(F)F)C(P=S)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C13H19F3N3O5PS/c14-12(15,16)11(22)19(9-10(20)21)13(25-26,17-1-5-23-6-2-17)18-3-7-24-8-4-18/h1-9H2,(H,20,21)
InChIKeyCKVUUUYBRZCTMH-UHFFFAOYSA-N
XLogP0.15
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 54256576) is 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is O=C(O)CN(C(=O)C(F)(F)F)C(P=S)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is CKVUUUYBRZCTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N3O5PS/c14-12(15,16)11(22)19(9-10(20)21)13(25-26,17-1-5-23-6-2-17)18-3-7-24-8-4-18/h1-9H2,(H,20,21).
What are the key properties of 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 417.35 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dimorpholin-4-yl(thiophosphoroso)methyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 54256576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).