3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen

C12H28N2O7P- — CID 159226068

IUPAC3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen
SMILESC.COP(=O)([O-])OCCCNC(=O)NC(CC(C)=O)C(C)=O.[H][H].[H][H]
InChIInChI=1S/C11H21N2O7P.CH4.2H2/c1-8(14)7-10(9(2)15)13-11(16)12-5-4-6-20-21(17,18)19-3;;;/h10H,4-7H2,1-3H3,(H,17,18)(H2,12,13,16);1H4;2*1H/p-1
InChIKeyKSHLKTFMXYDJBX-UHFFFAOYSA-M
MW343.34 g/mol
LogP0.87
Rot. Bonds10

About 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen

3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen (PubChem CID 159226068) has the molecular formula C12H28N2O7P- and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen.

Molecular Properties

Compound Name3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen
PubChem CID159226068
Molecular FormulaC12H28N2O7P-
Molecular Weight343.34 g/mol
Exact Mass343.16
IUPAC Name3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen
SMILESC.COP(=O)([O-])OCCCNC(=O)NC(CC(C)=O)C(C)=O.[H][H].[H][H]
InChIInChI=1S/C11H21N2O7P.CH4.2H2/c1-8(14)7-10(9(2)15)13-11(16)12-5-4-6-20-21(17,18)19-3;;;/h10H,4-7H2,1-3H3,(H,17,18)(H2,12,13,16);1H4;2*1H/p-1
InChIKeyKSHLKTFMXYDJBX-UHFFFAOYSA-M
XLogP0.87
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen?
The IUPAC name of 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen (CID 159226068) is 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen.
What is the SMILES notation for 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen?
The canonical SMILES for 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen is C.COP(=O)([O-])OCCCNC(=O)NC(CC(C)=O)C(C)=O.[H][H].[H][H].
What is the InChIKey of 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen?
The InChIKey is KSHLKTFMXYDJBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2O7P.CH4.2H2/c1-8(14)7-10(9(2)15)13-11(16)12-5-4-6-20-21(17,18)19-3;;;/h10H,4-7H2,1-3H3,(H,17,18)(H2,12,13,16);1H4;2*1H/p-1.
What are the key properties of 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen?
3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen has a molecular weight of 343.34 g/mol, XLogP of 0.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen is sourced from PubChem (CID 159226068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).