sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate

C7H10NNaO4 — CID 23677739

IUPACsodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate
SMILESCOC(=O)/C=C(/C)NCC(=O)[O-].[Na+]
InChIInChI=1S/C7H11NO4.Na/c1-5(3-7(11)12-2)8-4-6(9)10;/h3,8H,4H2,1-2H3,(H,9,10);/q;+1/p-1/b5-3-;
InChIKeyZOSLBJGPFLIVKI-FBZPGIPVSA-M
MW195.15 g/mol
LogP-4.59
Rot. Bonds4

About sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate

sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate (PubChem CID 23677739) has the molecular formula C7H10NNaO4 and a molecular weight of 195.15 g/mol. Its IUPAC name is sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate
PubChem CID23677739
Molecular FormulaC7H10NNaO4
Molecular Weight195.15 g/mol
Exact Mass195.05
IUPAC Namesodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate
SMILESCOC(=O)/C=C(/C)NCC(=O)[O-].[Na+]
InChIInChI=1S/C7H11NO4.Na/c1-5(3-7(11)12-2)8-4-6(9)10;/h3,8H,4H2,1-2H3,(H,9,10);/q;+1/p-1/b5-3-;
InChIKeyZOSLBJGPFLIVKI-FBZPGIPVSA-M
XLogP-4.59
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 5-4.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate?
The IUPAC name of sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate (CID 23677739) is sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate.
What is the SMILES notation for sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate?
The canonical SMILES for sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate is COC(=O)/C=C(/C)NCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate?
The InChIKey is ZOSLBJGPFLIVKI-FBZPGIPVSA-M. The full InChI is InChI=1S/C7H11NO4.Na/c1-5(3-7(11)12-2)8-4-6(9)10;/h3,8H,4H2,1-2H3,(H,9,10);/q;+1/p-1/b5-3-;.
What are the key properties of sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate?
sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate has a molecular weight of 195.15 g/mol, XLogP of -4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate is sourced from PubChem (CID 23677739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).