[1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid

C5H15NO6P2 — CID 19689020

IUPAC[1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid
SMILESCC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO6P2/c1-4(2)6-3-5(13(7,8)9)14(10,11)12/h4-6H,3H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyXUKNZUJYUAFJQJ-UHFFFAOYSA-N
MW247.12 g/mol
LogP-0.33
Rot. Bonds5

About [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid

[1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid (PubChem CID 19689020) has the molecular formula C5H15NO6P2 and a molecular weight of 247.12 g/mol. Its IUPAC name is [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid
PubChem CID19689020
Molecular FormulaC5H15NO6P2
Molecular Weight247.12 g/mol
Exact Mass247.04
IUPAC Name[1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid
SMILESCC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO6P2/c1-4(2)6-3-5(13(7,8)9)14(10,11)12/h4-6H,3H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyXUKNZUJYUAFJQJ-UHFFFAOYSA-N
XLogP-0.33
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid?
The IUPAC name of [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid (CID 19689020) is [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid.
What is the SMILES notation for [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid?
The canonical SMILES for [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid is CC(C)NCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid?
The InChIKey is XUKNZUJYUAFJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15NO6P2/c1-4(2)6-3-5(13(7,8)9)14(10,11)12/h4-6H,3H2,1-2H3,(H2,7,8,9)(H2,10,11,12).
What are the key properties of [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid?
[1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid has a molecular weight of 247.12 g/mol, XLogP of -0.33, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phosphono-2-(propan-2-ylamino)ethyl]phosphonic acid is sourced from PubChem (CID 19689020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).