2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid

C10H20NO5PS — CID 10968492

IUPAC2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid
SMILESCC(C)OP(=O)(OC(C)C)C(=S)NC(C)C(=O)O
InChIInChI=1S/C10H20NO5PS/c1-6(2)15-17(14,16-7(3)4)10(18)11-8(5)9(12)13/h6-8H,1-5H3,(H,11,18)(H,12,13)
InChIKeyRJKYJXHMKCWIST-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.38
Rot. Bonds7

About 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid

2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid (PubChem CID 10968492) has the molecular formula C10H20NO5PS and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid.

Molecular Properties

Compound Name2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid
PubChem CID10968492
Molecular FormulaC10H20NO5PS
Molecular Weight297.31 g/mol
Exact Mass297.08
IUPAC Name2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid
SMILESCC(C)OP(=O)(OC(C)C)C(=S)NC(C)C(=O)O
InChIInChI=1S/C10H20NO5PS/c1-6(2)15-17(14,16-7(3)4)10(18)11-8(5)9(12)13/h6-8H,1-5H3,(H,11,18)(H,12,13)
InChIKeyRJKYJXHMKCWIST-UHFFFAOYSA-N
XLogP2.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid?
The IUPAC name of 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid (CID 10968492) is 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid.
What is the SMILES notation for 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid?
The canonical SMILES for 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid is CC(C)OP(=O)(OC(C)C)C(=S)NC(C)C(=O)O.
What is the InChIKey of 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid?
The InChIKey is RJKYJXHMKCWIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO5PS/c1-6(2)15-17(14,16-7(3)4)10(18)11-8(5)9(12)13/h6-8H,1-5H3,(H,11,18)(H,12,13).
What are the key properties of 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid?
2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid is sourced from PubChem (CID 10968492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).