3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid

C12H19NO8 — CID 21446186

IUPAC3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)OCC(COC(=O)CNCCC(=O)O)OC(C)=O
InChIInChI=1S/C12H19NO8/c1-8(14)19-6-10(21-9(2)15)7-20-12(18)5-13-4-3-11(16)17/h10,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyJNKXYENPDDOHSX-UHFFFAOYSA-N
MW305.28 g/mol
LogP-0.91
Rot. Bonds10

About 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid

3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid (PubChem CID 21446186) has the molecular formula C12H19NO8 and a molecular weight of 305.28 g/mol. Its IUPAC name is 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid
PubChem CID21446186
Molecular FormulaC12H19NO8
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Name3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)OCC(COC(=O)CNCCC(=O)O)OC(C)=O
InChIInChI=1S/C12H19NO8/c1-8(14)19-6-10(21-9(2)15)7-20-12(18)5-13-4-3-11(16)17/h10,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyJNKXYENPDDOHSX-UHFFFAOYSA-N
XLogP-0.91
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid (CID 21446186) is 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid is CC(=O)OCC(COC(=O)CNCCC(=O)O)OC(C)=O.
What is the InChIKey of 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid?
The InChIKey is JNKXYENPDDOHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO8/c1-8(14)19-6-10(21-9(2)15)7-20-12(18)5-13-4-3-11(16)17/h10,13H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid?
3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid has a molecular weight of 305.28 g/mol, XLogP of -0.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 21446186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).