[1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid

C11H18NO4PS — CID 70288346

IUPAC[1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid
SMILESCC(C)c1ccccc1SC(N)(CO)P(=O)(O)O
InChIInChI=1S/C11H18NO4PS/c1-8(2)9-5-3-4-6-10(9)18-11(12,7-13)17(14,15)16/h3-6,8,13H,7,12H2,1-2H3,(H2,14,15,16)
InChIKeyNNIXCETYAWRIJF-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.68
Rot. Bonds5

About [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid

[1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid (PubChem CID 70288346) has the molecular formula C11H18NO4PS and a molecular weight of 291.31 g/mol. Its IUPAC name is [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid
PubChem CID70288346
Molecular FormulaC11H18NO4PS
Molecular Weight291.31 g/mol
Exact Mass291.07
IUPAC Name[1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid
SMILESCC(C)c1ccccc1SC(N)(CO)P(=O)(O)O
InChIInChI=1S/C11H18NO4PS/c1-8(2)9-5-3-4-6-10(9)18-11(12,7-13)17(14,15)16/h3-6,8,13H,7,12H2,1-2H3,(H2,14,15,16)
InChIKeyNNIXCETYAWRIJF-UHFFFAOYSA-N
XLogP1.68
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid?
The IUPAC name of [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid (CID 70288346) is [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid.
What is the SMILES notation for [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid?
The canonical SMILES for [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid is CC(C)c1ccccc1SC(N)(CO)P(=O)(O)O.
What is the InChIKey of [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid?
The InChIKey is NNIXCETYAWRIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO4PS/c1-8(2)9-5-3-4-6-10(9)18-11(12,7-13)17(14,15)16/h3-6,8,13H,7,12H2,1-2H3,(H2,14,15,16).
What are the key properties of [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid?
[1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid has a molecular weight of 291.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-hydroxy-1-(2-propan-2-ylphenyl)sulfanylethyl]phosphonic acid is sourced from PubChem (CID 70288346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).