disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride

C10H17NNa2O6 — CID 173425288

IUPACdisodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride
SMILESCCOC(=O)/C=C(\C)N[C@@H](CC(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H15NO6.2Na.2H/c1-3-17-9(14)4-6(2)11-7(10(15)16)5-8(12)13;;;;/h4,7,11H,3,5H2,1-2H3,(H,12,13)(H,15,16);;;;/q;2*+1;2*-1/b6-4+;;;;/t7-;;;;/m0..../s1
InChIKeyKMBRCXRIFVSURP-OBMOWVSDSA-N
MW293.23 g/mol
LogP-5.80
Rot. Bonds7

About disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride

disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride (PubChem CID 173425288) has the molecular formula C10H17NNa2O6 and a molecular weight of 293.23 g/mol. Its IUPAC name is disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride.

Molecular Properties

Compound Namedisodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride
PubChem CID173425288
Molecular FormulaC10H17NNa2O6
Molecular Weight293.23 g/mol
Exact Mass293.09
IUPAC Namedisodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride
SMILESCCOC(=O)/C=C(\C)N[C@@H](CC(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H15NO6.2Na.2H/c1-3-17-9(14)4-6(2)11-7(10(15)16)5-8(12)13;;;;/h4,7,11H,3,5H2,1-2H3,(H,12,13)(H,15,16);;;;/q;2*+1;2*-1/b6-4+;;;;/t7-;;;;/m0..../s1
InChIKeyKMBRCXRIFVSURP-OBMOWVSDSA-N
XLogP-5.80
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 5-5.80
H-Bond Donors ≤ 53
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 disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride?
The IUPAC name of disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride (CID 173425288) is disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride.
What is the SMILES notation for disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride?
The canonical SMILES for disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride is CCOC(=O)/C=C(\C)N[C@@H](CC(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride?
The InChIKey is KMBRCXRIFVSURP-OBMOWVSDSA-N. The full InChI is InChI=1S/C10H15NO6.2Na.2H/c1-3-17-9(14)4-6(2)11-7(10(15)16)5-8(12)13;;;;/h4,7,11H,3,5H2,1-2H3,(H,12,13)(H,15,16);;;;/q;2*+1;2*-1/b6-4+;;;;/t7-;;;;/m0..../s1.
What are the key properties of disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride?
disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride has a molecular weight of 293.23 g/mol, XLogP of -5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]butanedioic acid;hydride is sourced from PubChem (CID 173425288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).