2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid

C12H19NO6 — CID 56636369

IUPAC2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid
SMILESCCOC(=O)C(C)OC(=O)C/C(C)=N/C(C)C(=O)O
InChIInChI=1S/C12H19NO6/c1-5-18-12(17)9(4)19-10(14)6-7(2)13-8(3)11(15)16/h8-9H,5-6H2,1-4H3,(H,15,16)/b13-7+
InChIKeyWHIINSVMNGQPKM-NTUHNPAUSA-N
MW273.29 g/mol
LogP0.81
Rot. Bonds7

About 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid

2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid (PubChem CID 56636369) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid
PubChem CID56636369
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid
SMILESCCOC(=O)C(C)OC(=O)C/C(C)=N/C(C)C(=O)O
InChIInChI=1S/C12H19NO6/c1-5-18-12(17)9(4)19-10(14)6-7(2)13-8(3)11(15)16/h8-9H,5-6H2,1-4H3,(H,15,16)/b13-7+
InChIKeyWHIINSVMNGQPKM-NTUHNPAUSA-N
XLogP0.81
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid?
The IUPAC name of 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid (CID 56636369) is 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid?
The canonical SMILES for 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid is CCOC(=O)C(C)OC(=O)C/C(C)=N/C(C)C(=O)O.
What is the InChIKey of 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid?
The InChIKey is WHIINSVMNGQPKM-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H19NO6/c1-5-18-12(17)9(4)19-10(14)6-7(2)13-8(3)11(15)16/h8-9H,5-6H2,1-4H3,(H,15,16)/b13-7+.
What are the key properties of 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid?
2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid has a molecular weight of 273.29 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid is sourced from PubChem (CID 56636369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).