[3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C10H25NO7P2 — CID 71749147

IUPAC[3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCCC(C)(C)CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H25NO7P2/c1-5-9(2,3)8-11(4)7-6-10(12,19(13,14)15)20(16,17)18/h12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyPWSOTTWRYVSTJJ-UHFFFAOYSA-N
MW333.26 g/mol
LogP0.75
Rot. Bonds8

About [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 71749147) has the molecular formula C10H25NO7P2 and a molecular weight of 333.26 g/mol. Its IUPAC name is [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID71749147
Molecular FormulaC10H25NO7P2
Molecular Weight333.26 g/mol
Exact Mass333.11
IUPAC Name[3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCCC(C)(C)CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H25NO7P2/c1-5-9(2,3)8-11(4)7-6-10(12,19(13,14)15)20(16,17)18/h12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyPWSOTTWRYVSTJJ-UHFFFAOYSA-N
XLogP0.75
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 71749147) is [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CCC(C)(C)CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is PWSOTTWRYVSTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25NO7P2/c1-5-9(2,3)8-11(4)7-6-10(12,19(13,14)15)20(16,17)18/h12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 333.26 g/mol, XLogP of 0.75, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-dimethylbutyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 71749147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).