4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid

C11H17NO7 — CID 126736358

IUPAC4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
SMILESCC(=O)NCC(=O)OC(C)C(=O)OCCCC(=O)O
InChIInChI=1S/C11H17NO7/c1-7(19-10(16)6-12-8(2)13)11(17)18-5-3-4-9(14)15/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyNHBIOYPXUDRKEB-UHFFFAOYSA-N
MW275.26 g/mol
LogP-0.54
Rot. Bonds8

About 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid

4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid (PubChem CID 126736358) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
PubChem CID126736358
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Name4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
SMILESCC(=O)NCC(=O)OC(C)C(=O)OCCCC(=O)O
InChIInChI=1S/C11H17NO7/c1-7(19-10(16)6-12-8(2)13)11(17)18-5-3-4-9(14)15/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyNHBIOYPXUDRKEB-UHFFFAOYSA-N
XLogP-0.54
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid
CID 169311809
4-[2-(propan-2-yloxycarbonylamino)acetyl]oxybutanoic acid
CID 126736416
methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
CID 139322704
4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid
CID 169311811
4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
CID 58041440
4-[2-(propanoylamino)acetyl]oxybutanoic acid
CID 126720921
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
3-[2-(3-prop-2-enoyloxypropanoyloxy)propanoyloxy]propanoic acid
CID 170162415
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate
CID 153317884

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid?
The IUPAC name of 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid (CID 126736358) is 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid?
The canonical SMILES for 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid is CC(=O)NCC(=O)OC(C)C(=O)OCCCC(=O)O.
What is the InChIKey of 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid?
The InChIKey is NHBIOYPXUDRKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO7/c1-7(19-10(16)6-12-8(2)13)11(17)18-5-3-4-9(14)15/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid?
4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid has a molecular weight of 275.26 g/mol, XLogP of -0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid is sourced from PubChem (CID 126736358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).