[3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C8H21NO7P2 — CID 167049968

IUPAC[3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C(C)(C)C
InChIInChI=1S/C8H21NO7P2/c1-7(2,3)9(4)6-5-8(10,17(11,12)13)18(14,15)16/h10H,5-6H2,1-4H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyIRJULZWCMLLFMG-UHFFFAOYSA-N
MW305.20 g/mol
LogP0.11
Rot. Bonds5

About [3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 167049968) has the molecular formula C8H21NO7P2 and a molecular weight of 305.20 g/mol. Its IUPAC name is [3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID167049968
Molecular FormulaC8H21NO7P2
Molecular Weight305.20 g/mol
Exact Mass305.08
IUPAC Name[3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C(C)(C)C
InChIInChI=1S/C8H21NO7P2/c1-7(2,3)9(4)6-5-8(10,17(11,12)13)18(14,15)16/h10H,5-6H2,1-4H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyIRJULZWCMLLFMG-UHFFFAOYSA-N
XLogP0.11
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 50.11
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-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 167049968) is [3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C(C)(C)C.
What is the InChIKey of [3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is IRJULZWCMLLFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21NO7P2/c1-7(2,3)9(4)6-5-8(10,17(11,12)13)18(14,15)16/h10H,5-6H2,1-4H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 305.20 g/mol, XLogP of 0.11, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 167049968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).