[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid

C8H19NO7P2 — CID 58554643

IUPAC[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid
SMILESCC(C)(C)C(=O)CN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H19NO7P2/c1-8(2,3)7(10)4-9(5-17(11,12)13)6-18(14,15)16/h4-6H2,1-3H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyOVYRQZYEKXJHED-UHFFFAOYSA-N
MW303.19 g/mol
LogP0.17
Rot. Bonds6

About [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid

[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 58554643) has the molecular formula C8H19NO7P2 and a molecular weight of 303.19 g/mol. Its IUPAC name is [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID58554643
Molecular FormulaC8H19NO7P2
Molecular Weight303.19 g/mol
Exact Mass303.06
IUPAC Name[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid
SMILESCC(C)(C)C(=O)CN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H19NO7P2/c1-8(2,3)7(10)4-9(5-17(11,12)13)6-18(14,15)16/h4-6H2,1-3H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyOVYRQZYEKXJHED-UHFFFAOYSA-N
XLogP0.17
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 50.17
H-Bond Donors ≤ 54
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 [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid (CID 58554643) is [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid is CC(C)(C)C(=O)CN(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is OVYRQZYEKXJHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO7P2/c1-8(2,3)7(10)4-9(5-17(11,12)13)6-18(14,15)16/h4-6H2,1-3H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid?
[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 303.19 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 58554643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).